(3S,4R)-4-phenyl-1-[3-(piperidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 574746
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCN1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-18(9-12-20-10-5-2-6-11-20)21-13-16(17(14-21)19(23)24)15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: VXFCMBRTFUGHPI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.05329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0631268
• LogD (pH = 7.4): -1.0549488
• Log P: -1.0525817
• 摩尔折射率: 92.7232 cm^3
• 极化性: 36.05771 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5