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

• ChemBase编号: 779333
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(Cc2c(nccc2)N)C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccnc1N
• InChI: InChI=1S/C19H24N4O2/c1-13(24)22-18-12-23(10-15-4-3-9-21-19(15)20)11-17(18)14-5-7-16(25-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H2,20,21)(H,22,24)/t17-,18+/m0/s1
• InChIKey: YNZNQNJGSAAVEW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.416094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6153101
• LogD (pH = 7.4): 0.19204709
• Log P: 0.88802266
• 摩尔折射率: 98.3925 cm^3
• 极化性: 37.572773 Å^3
• 极化表面积: 80.48 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.51
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5