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Chemical ID: 6042559
Chemical ID:
6042559
Name [?]:
5-[[4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)phenyl]methyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)N4CCC5(CC4)OCCO5
InChi [?]:
InChI=1/C24H26N2O5/c1-17-2-7-21-20(14-17)26(22(27)16-29-21)15-18-3-5-19(6-4-18)23(28)25-10-8-24(9-11-25)30-12-13-31-24/h2-7,14H,8-13,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,15,19,16,18,4,24,26,23,27,29,30,7,13,11,2,14,17,6,5,9,20,25,22,8,10,21,12,28,31/E:(3,4)(5,6)(8,9)(10,11)(12,13)(30,31)/rA:31nCCCCCCCNCOCOCCCCCCCCONCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0393 |
Area: | 625.298 |
Solvation: | -5.59312 |
Coulombic: | -59.8154 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 422.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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