(2R,6R)-4-cycloheptanecarbonyl-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 697605
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCCCC1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)C1CCCCCC1)C(=O)O
• InChI: InChI=1S/C21H27NO5/c1-26-17-10-6-9-15-16-11-22(19(23)14-7-4-2-3-5-8-14)12-21(16,20(24)25)13-27-18(15)17/h6,9-10,14,16H,2-5,7-8,11-13H2,1H3,(H,24,25)/t16-,21-/m1/s1
• InChIKey: PXZJEFZSUDGVPO-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-cycloheptanecarbonyl-10-methoxy-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-cycloheptanecarbonyl-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(cycloheptylcarbonyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0749807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2991413
• LogD (pH = 7.4): -0.3776942
• Log P: 2.7368386
• 摩尔折射率: 99.1968 cm^3
• 极化性: 38.87212 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3