(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(piperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 384899
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCCCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCN1CCCCC1
• InChI: InChI=1S/C20H26N2O5/c23-19(6-9-21-7-2-1-3-8-21)22-11-15(16(12-22)20(24)25)14-4-5-17-18(10-14)27-13-26-17/h4-5,10,15-16H,1-3,6-9,11-13H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: PBZAJPLCDPKHPD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(piperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(piperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5726604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4323331
• LogD (pH = 7.4): -1.4324477
• Log P: -1.429563
• 摩尔折射率: 98.4901 cm^3
• 极化性: 38.564655 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5