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

• ChemBase编号: 693053
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cnc(nc1)N1CCOCC1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-19-5-3-2-4-16(19)17-13-24(14-18(17)20(26)27)12-15-10-22-21(23-11-15)25-6-8-29-9-7-25/h2-5,10-11,17-18H,6-9,12-14H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: DBXXAZXERKRJHS-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8696473
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0455308
• LogD (pH = 7.4): -1.0625978
• Log P: -1.0454584
• 摩尔折射率: 109.3708 cm^3
• 极化性: 41.502785 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.28
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6