N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 610434
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-9-22-19(14(2)21(13)26)11-24-10-18(20(12-24)23-15(3)25)16-5-7-17(27-4)8-6-16/h5-9,18,20H,10-12H2,1-4H3,(H,22,26)(H,23,25)/t18-,20+/m0/s1
• InChIKey: VFGXUDMXZLCRHX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.830818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68448454
• LogD (pH = 7.4): 0.9719961
• Log P: 1.3542829
• 摩尔折射率: 106.355 cm^3
• 极化性: 40.628902 Å^3
• 极化表面积: 70.67 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: 1.66
• LOG S: -3.31
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5