(3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 856994
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-5-6-11-8-20(9-13(11)15(22)23)14(21)12-7-17-16(19(3)4)18-10(12)2/h7,11,13H,5-6,8-9H2,1-4H3,(H,22,23)/t11-,13-/m1/s1
• InChIKey: GKGPARQVNOHGSB-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8404348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46306294
• LogD (pH = 7.4): -1.9868101
• Log P: 0.9736252
• 摩尔折射率: 87.8607 cm^3
• 极化性: 32.539883 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5