N-[(3S,4R)-1-(3-cyano-6-methylpyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 374107
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(C)ccc1C#N
• InChI: InChI=1S/C20H22N4O2/c1-13-4-5-16(10-21)20(22-13)24-11-18(19(12-24)23-14(2)25)15-6-8-17(26-3)9-7-15/h4-9,18-19H,11-12H2,1-3H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: NIOSUYOHIIDDEP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-cyano-6-methylpyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-cyano-6-methylpyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-cyano-6-methyl-2-pyridinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.416361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8664244
• LogD (pH = 7.4): 1.8710033
• Log P: 1.871062
• 摩尔折射率: 99.8911 cm^3
• 极化性: 37.808052 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.6
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4