N-[(3S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 637641
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C20H25N3O4/c1-13(24)22-18-12-23(10-15-8-19(25)20(27-3)9-21-15)11-17(18)14-4-6-16(26-2)7-5-14/h4-9,17-18H,10-12H2,1-3H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: BQEOXGVAWADHLX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.430474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29951042
• LogD (pH = 7.4): 0.67457557
• Log P: 0.7427264
• 摩尔折射率: 101.3005 cm^3
• 极化性: 39.567158 Å^3
• 极化表面积: 83.92 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: 2
• Log P: -0.81
• LOG S: -2.53
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6