(2R,6R)-4-[3-(pyridin-3-yl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 657047
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCCc1cccnc1)cccc3
• InChI: InChI=1S/C20H22N2O3/c23-19(24)20-13-22(10-4-6-15-5-3-9-21-11-15)12-17(20)16-7-1-2-8-18(16)25-14-20/h1-3,5,7-9,11,17H,4,6,10,12-14H2,(H,23,24)/t17-,20-/m1/s1
• InChIKey: YYJKVPWUKCOXSK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(pyridin-3-yl)propyl]-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-[3-(pyridin-3-yl)propyl]-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-pyridin-3-ylpropyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0944257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54494065
• LogD (pH = 7.4): -0.38438377
• Log P: -0.38665184
• 摩尔折射率: 94.4709 cm^3
• 极化性: 36.774704 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.87
• LOG S: -4.89
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5