(3S,4S)-4-(propan-2-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 629802
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)NCCC)C(C)C)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H26N4O2/c1-4-5-17-16-18-6-12(7-19-16)8-20-9-13(11(2)3)14(10-20)15(21)22/h6-7,11,13-14H,4-5,8-10H2,1-3H3,(H,21,22)(H,17,18,19)/t13-,14+/m0/s1
• InChIKey: NKBMUAFZXNCYBV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0312493
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8283428
• LogD (pH = 7.4): -0.83404195
• Log P: -0.8276942
• 摩尔折射率: 87.9255 cm^3
• 极化性: 33.091305 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -5.08
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7