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Chemical ID: 5998804
Chemical ID:
5998804
Name [?]:
2-[8-(2-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-propyl-acetamide
SMILES [?]:
CCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccccc3F)c4ccccc4
InChi [?]:
InChI=1/C25H29FN4O3/c1-2-14-27-22(31)17-29-18-30(19-8-4-3-5-9-19)25(24(29)33)12-15-28(16-13-25)23(32)20-10-6-7-11-21(20)26/h3-11H,2,12-18H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,31,30,32,23,24,29,33,22,25,14,18,3,15,17,7,9,28,21,26,5,19,12,11,27,4,16,8,10,6,20,13/E:(4,5)(8,9)(12,13)(15,16)/rA:33cCCCNCOCNCNCCOCCNCCCOCCCCCCFCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s26;s10;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29FN4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.167 |
Area: | 665.647 |
Solvation: | -5.47414 |
Coulombic: | -66.904 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.24 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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