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Chemical ID: 6041990
Chemical ID:
6041990
Name [?]:
8-(1,1-dimethylpropyl)-5-(3-pyrrolidin-1-ylcarbonylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCCC3
InChi [?]:
InChI=1/C21H30N2O3/c1-4-21(2,3)16-9-10-18-17(14-16)23(20(25)15-26-18)13-7-8-19(24)22-11-5-6-12-22/h9-10,14H,4-8,11-13,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,24,25,18,19,7,8,23,26,17,11,15,6,10,9,20,13,3,22,12,21,14,16/E:(2,3)(5,6)(11,12)/rA:26nCCCCCCCCCCCNCOCOCCCCONCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8066 |
Area: | 592.249 |
Solvation: | -3.99967 |
Coulombic: | -40.9952 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 358.475 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.52 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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