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

• ChemBase编号: 734126
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cnc(nc1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19-20-6-12(7-21-19)8-23-9-14(15(10-23)18(24)25)13-3-4-16-17(5-13)27-11-26-16/h3-7,14-15H,8-11H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: KCCKVTMYNPCUCP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6016233
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.0462211
• LogD (pH = 7.4): -1.0701753
• Log P: -1.0466052
• 摩尔折射率: 99.6 cm^3
• 极化性: 37.81618 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.48
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5