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

• ChemBase编号: 474085
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: [C@@]12([C@H](CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)C(=O)O
• InChI: InChI=1S/C20H25NO6/c1-26-14-6-7-15-16-9-21(18(23)12-2-4-13(22)5-3-12)10-20(16,19(24)25)11-27-17(15)8-14/h6-8,12-13,16,22H,2-5,9-11H2,1H3,(H,24,25)/t12-,13+,16-,20-/m1/s1
• InChIKey: RUZQRIPRYDHDFG-XBMZAUBUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-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)-11-methoxy-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(cis-4-hydroxycyclohexyl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8937027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.70626456
• LogD (pH = 7.4): -2.3113081
• Log P: 0.90555143
• 摩尔折射率: 96.2653 cm^3
• 极化性: 37.694637 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.35
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3