(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 357375
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)CC1CCOCC1)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C19H27NO5/c1-23-17-5-3-4-14(18(17)24-2)15-11-20(12-16(15)19(21)22)10-13-6-8-25-9-7-13/h3-5,13,15-16H,6-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: WLFJACWDEXRQRU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3049636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1531154
• LogD (pH = 7.4): -1.1518345
• Log P: -1.1512792
• 摩尔折射率: 94.4015 cm^3
• 极化性: 36.915188 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.29
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6