(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 389049
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23NO5/c1-25-16-4-2-3-15(10-16)17-12-22(13-18(17)21(23)24)11-14-5-6-19-20(9-14)27-8-7-26-19/h2-6,9-10,17-18H,7-8,11-13H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: YDTWXGGOVGAQKS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.932706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17796724
• LogD (pH = 7.4): -0.18388326
• Log P: -0.17749226
• 摩尔折射率: 100.2148 cm^3
• 极化性: 39.110794 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.22
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5