(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767040
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OC)COC)c1ccncc1)C(=O)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H24N2O4/c1-25-13-16-9-14(3-4-19(16)26-2)10-22-11-17(18(12-22)20(23)24)15-5-7-21-8-6-15/h3-9,17-18H,10-13H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: PHHPWSHFSRMXPQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9110518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0692576
• LogD (pH = 7.4): -1.0374215
• Log P: -1.034671
• 摩尔折射率: 98.6676 cm^3
• 极化性: 38.26768 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.61
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7