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

• ChemBase编号: 638544
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CCOCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CCOCc1ccccc1)cccc3
• InChI: InChI=1S/C21H23NO4/c23-20(24)21-14-22(10-11-25-13-16-6-2-1-3-7-16)12-18(21)17-8-4-5-9-19(17)26-15-21/h1-9,18H,10-15H2,(H,23,24)/t18-,21-/m1/s1
• InChIKey: SZMHPDGLPRQEOI-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0796802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.055588547
• LogD (pH = 7.4): 0.05043632
• Log P: 0.05634193
• 摩尔折射率: 98.3153 cm^3
• 极化性: 38.437996 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6