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

• ChemBase编号: 823006
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CC1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c1-22-11-4-5-12-13-7-18(15(19)10-2-3-10)8-17(13,16(20)21)9-23-14(12)6-11/h4-6,10,13H,2-3,7-9H2,1H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: JAIVBJQZGFFIBZ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-cyclopropanecarbonyl-11-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-cyclopropanecarbonyl-11-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-(cyclopropylcarbonyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8311791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7135331
• LogD (pH = 7.4): -2.2892265
• Log P: 0.9585639
• 摩尔折射率: 80.7928 cm^3
• 极化性: 31.542332 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: 1.67
• LOG S: -2.94
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3