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Chemical ID: 6008530
Chemical ID:
6008530
Name [?]:
3-(diethylcarbamoylmethyl)-N,N-bis[3-(diethylcarbamoylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-9-yl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
CCN(CC)C(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)Nc3ccc(c(c3)C)C)c4ccccc4
InChi [?]:
InChI=1/C28H37N5O3/c1-5-30(6-2)25(34)19-32-20-33(24-10-8-7-9-11-24)28(26(32)35)14-16-31(17-15-28)27(36)29-23-13-12-21(3)22(4)18-23/h7-13,18H,5-6,14-17,19-20H2,1-4H3,(H,29,36)
InChi Info:
AuxInfo=1/1/N:1,5,30,29,2,4,34,33,35,32,36,25,24,15,19,16,18,28,8,10,26,27,23,31,6,13,20,12,22,3,17,9,11,7,14,21/E:(1,2)(5,6)(8,9)(10,11)(14,15)(16,17)/rA:36cCCNCCCOCNCNCCOCCNCCCONCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;s11;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8382 |
Area: | 734.751 |
Solvation: | -4.53054 |
Coulombic: | -71.193 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 491.625 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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