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

• ChemBase编号: 422168
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-25-10-18-20-5-12(6-21-18)7-22-8-14(15(9-22)19(23)24)13-2-3-16-17(4-13)27-11-26-16/h2-6,14-15H,7-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QXSWYQWZNRPBTA-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-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5164363
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.6628209
• LogD (pH = 7.4): -1.692204
• Log P: -1.6633304
• 摩尔折射率: 96.3032 cm^3
• 极化性: 37.38218 Å^3
• 极化表面积: 94.01 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: 8
• 质子供体: 1
• Log P: 0.5
• LOG S: -4.41
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6