(3S,4R)-3-cyclopropyl-4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamido}-N,N-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 565668
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@H](C1)NC(=O)COc1c(nc(cc1)C)CC)C1CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-5-16-18(9-6-13(2)21-16)27-12-19(25)22-17-11-24(20(26)23(3)4)10-15(17)14-7-8-14/h6,9,14-15,17H,5,7-8,10-12H2,1-4H3,(H,22,25)/t15-,17+/m1/s1
• InChIKey: KYNWETFVXSIPBP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamido}-N,N-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamido}-N,N-dimethylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-cyclopropyl-4-({[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}amino)-N,N-dimethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.104337245
• LogD (pH = 7.4): 0.49324864
• Log P: 0.5106278
• 摩尔折射率: 102.0685 cm^3
• 极化性: 39.697693 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6