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

• ChemBase编号: 779631
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cnc(nc1)NC(C)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)23-20-21-8-14(9-22-20)10-24-11-17(18(12-24)19(25)26)15-5-4-6-16(7-15)27-3/h4-9,13,17-18H,10-12H2,1-3H3,(H,25,26)(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: UCQFHCAHMSAKAT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8760974
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.68894935
• LogD (pH = 7.4): -0.70555526
• Log P: -0.6888537
• 摩尔折射率: 105.2289 cm^3
• 极化性: 39.67595 Å^3
• 极化表面积: 87.58 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -5.56
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7