(3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 423082
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C17H23N3O3/c1-9(2)13-7-20(8-14(13)17(22)23)16(21)12-6-18-15(11-4-5-11)19-10(12)3/h6,9,11,13-14H,4-5,7-8H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: NCRUAQKHHBAVAT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7319822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16575624
• LogD (pH = 7.4): -1.7174132
• Log P: 1.6147839
• 摩尔折射率: 85.4573 cm^3
• 极化性: 32.424347 Å^3
• 极化表面积: 83.39 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: 0.5
• LOG S: -1.94
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4