(3S,4R)-1-[2-(2-oxopiperidin-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 436752
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)CN2C(=O)CCCC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CN1CCCCC1=O
• InChI: InChI=1S/C18H22N2O4/c21-16-8-4-5-9-19(16)12-17(22)20-10-14(15(11-20)18(23)24)13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: UKCOOLKZLRCOGT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2-oxopiperidin-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-oxopiperidin-1-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-oxo-1-piperidinyl)acetyl]-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.264344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7677354
• LogD (pH = 7.4): -2.4984078
• Log P: 0.4902545
• 摩尔折射率: 87.6493 cm^3
• 极化性: 33.93656 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4