(3S,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 661886
• 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](CN(C1)Cc1c(cc2c(c1)OCCO2)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H23NO5/c1-25-18-10-20-19(26-7-8-27-20)9-15(18)11-22-12-16(17(13-22)21(23)24)14-5-3-2-4-6-14/h2-6,9-10,16-17H,7-8,11-13H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: ANGOPSYWZWLFIO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9366233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17775753
• LogD (pH = 7.4): -0.18638994
• Log P: -0.1773535
• 摩尔折射率: 100.2148 cm^3
• 极化性: 39.11094 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: 2.57
• LOG S: -6.16
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5