3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 569353
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C15H21N3O2/c1-8-5-9(2)17-14(19)13(8)15(20)18-6-11(10-3-4-10)12(16)7-18/h5,10-12H,3-4,6-7,16H2,1-2H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: KKBLDNMQHHDSMF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.044139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3904629
• LogD (pH = 7.4): -2.3849628
• Log P: -0.5433064
• 摩尔折射率: 78.1165 cm^3
• 极化性: 29.637924 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.33
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2