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

• ChemBase编号: 364109
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(nc1)NCCC)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-3-8-21-20-22-9-15(10-23-20)11-24-12-17(18(13-24)19(25)26)16-7-5-4-6-14(16)2/h4-7,9-10,17-18H,3,8,11-13H2,1-2H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: FNMRZHZXLUHGTL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0977442
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08720919
• LogD (pH = 7.4): 0.08167337
• Log P: 0.08799464
• 摩尔折射率: 103.9121 cm^3
• 极化性: 38.914543 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: 2.58
• LOG S: -6.06
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7