(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 837934
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCC2)C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H22N2O5/c1-25-13-5-2-4-12(8-13)14-9-20(10-15(14)18(23)24)17(22)11-19-7-3-6-16(19)21/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: SCVQWJIDSUUDAV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.136033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4913865
• LogD (pH = 7.4): -3.187929
• Log P: -0.11198543
• 摩尔折射率: 89.5115 cm^3
• 极化性: 34.648308 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.29
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5