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Chemical ID: 3982138
Chemical ID:
3982138
Name [?]:
6-(5-bromo-2-methoxy-phenyl)-3-(o-tolyl)-2,4-dioxo-8-sec-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC(C)C1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)c4ccccc4C)C(=O)O
InChi [?]:
InChI=1/C25H27BrN2O5/c1-5-14(3)25(24(31)32)20-19(21(27-25)16-12-15(26)10-11-18(16)33-4)22(29)28(23(20)30)17-9-7-6-8-13(17)2/h6-12,14,19-21,27H,5H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,30,4,17,2,27,26,28,25,13,14,11,29,3,12,10,24,15,7,6,8,19,22,31,5,18,9,21,20,23,32,33,16/E:(31,32)/rA:33cCCCCCCCCNCCCCCCOCBrCONCOCCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s16;s12;s7;d19;s19;s6s21;d22;s21;s24;d25;s26;d27;d24s28;s29;s5;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 9.56227 |
Area: | 600.386 |
Solvation: | -5.44739 |
Coulombic: | -67.0492 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.396 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.45 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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