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Chemical ID: 6008531
Chemical ID:
6008531
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)Nc3cccc(c3C)C)c4ccccc4
InChi [?]:
InChI=1/C28H37N5O3/c1-5-30(6-2)25(34)19-32-20-33(23-12-8-7-9-13-23)28(26(32)35)15-17-31(18-16-28)27(36)29-24-14-10-11-21(3)22(24)4/h7-14H,5-6,15-20H2,1-4H3,(H,29,36)
InChi Info:
AuxInfo=1/1/N:1,5,30,29,2,4,34,33,35,25,26,32,36,24,15,19,16,18,8,10,27,28,31,23,6,13,20,12,22,3,17,9,11,7,14,21/E:(1,2)(5,6)(8,9)(12,13)(15,16)(17,18)/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;s28;s27;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: | 13.7863 |
Area: | 728.712 |
Solvation: | -4.43153 |
Coulombic: | -71.4406 |
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: | 3.44 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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