(3S,4R)-3-cyclopropyl-4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamido]-N,N-dimethylpyrrolidine-1-carboxamide

• ChemBase编号: 502756
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](CN(C(=O)N(C)C)C1)C1CC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-10-13(17(25)20-11(2)19-10)7-16(24)21-15-9-23(18(26)22(3)4)8-14(15)12-5-6-12/h12,14-15H,5-9H2,1-4H3,(H,21,24)(H,19,20,25)/t14-,15+/m1/s1
• InChIKey: IYNNSHFDQCEFKR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-4-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamido]-N,N-dimethylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamido]-N,N-dimethylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-cyclopropyl-4-{[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]amino}-N,N-dimethylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3157576
• LogD (pH = 7.4): -1.32148
• Log P: -1.3156676
• 摩尔折射率: 97.602 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4