(2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 453147
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)O)N(C)C)cc2c1OCO2
• InChI: InChI=1S/C16H22N2O5/c1-17(2)11-6-12(16(19)20)18(8-11)7-10-4-13(21-3)15-14(5-10)22-9-23-15/h4-5,11-12H,6-9H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: DPRHKGLSGRLJBD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0695873
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8236302
• LogD (pH = 7.4): -1.6977752
• Log P: -1.699252
• 摩尔折射率: 83.2464 cm^3
• 极化性: 32.923374 Å^3
• 极化表面积: 71.47 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: 1.32
• LOG S: -4.75
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5