(2R,6R)-10-methoxy-4-[(3-methylphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 794245
• 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)c(OC)ccc3)CN(C2)Cc1cc(ccc1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H23NO4/c1-14-5-3-6-15(9-14)10-22-11-17-16-7-4-8-18(25-2)19(16)26-13-21(17,12-22)20(23)24/h3-9,17H,10-13H2,1-2H3,(H,23,24)/t17-,21-/m1/s1
• InChIKey: AHQRDYSZMSEDQL-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2030056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45743412
• LogD (pH = 7.4): 0.4571038
• Log P: 0.45861527
• 摩尔折射率: 98.7762 cm^3
• 极化性: 38.34784 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4