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

• ChemBase编号: 534849
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O3/c1-9-11(6-17-16(18-9)19(2)3)14(21)20-7-12(10-4-5-10)13(8-20)15(22)23/h6,10,12-13H,4-5,7-8H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: UQICHHPZDFIBFY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.758601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1872507
• LogD (pH = 7.4): -2.6499214
• Log P: 0.32814783
• 摩尔折射率: 86.0061 cm^3
• 极化性: 31.826525 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.16
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4