(2R,6R)-4-[2-(cyclohexylcarbamoyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 560670
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCC(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(NC1CCCCC1)CCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c24-19(22-15-6-2-1-3-7-15)10-11-23-12-17-16-8-4-5-9-18(16)27-14-21(17,13-23)20(25)26/h4-5,8-9,15,17H,1-3,6-7,10-14H2,(H,22,24)(H,25,26)/t17-,21-/m1/s1
• InChIKey: UUPYOUUNULFMHI-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(cyclohexylcarbamoyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[2-(cyclohexylcarbamoyl)ethyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[3-(cyclohexylamino)-3-oxopropyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0164049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6912053
• LogD (pH = 7.4): -0.69296783
• Log P: -0.69047856
• 摩尔折射率: 101.1763 cm^3
• 极化性: 39.70053 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5