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

• ChemBase编号: 755148
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCC(=O)NC1CCCCCC1)C(=O)O
• Canonical SMILES: O=C(NC1CCCCCC1)CCN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C22H30N2O4/c25-20(23-16-7-3-1-2-4-8-16)11-12-24-13-18-17-9-5-6-10-19(17)28-15-22(18,14-24)21(26)27/h5-6,9-10,16,18H,1-4,7-8,11-15H2,(H,23,25)(H,26,27)/t18-,22-/m1/s1
• InChIKey: GTIRDIZXWYMVLC-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(cycloheptylcarbamoyl)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-(cycloheptylcarbamoyl)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-(cycloheptylamino)-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): -0.24663664
• LogD (pH = 7.4): -0.24839918
• Log P: -0.2459099
• 摩尔折射率: 105.7773 cm^3
• 极化性: 41.538166 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: 3.52
• LOG S: -5.02
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5