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

• ChemBase编号: 657441
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCCC2)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CN1CCCCC1=O
• InChI: InChI=1S/C19H24N2O4/c1-13-6-2-3-7-14(13)15-10-21(11-16(15)19(24)25)18(23)12-20-9-5-4-8-17(20)22/h2-3,6-7,15-16H,4-5,8-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: BVHYGUCIUXAWBF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.335098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18809122
• LogD (pH = 7.4): -1.9334885
• Log P: 1.0036759
• 摩尔折射率: 92.6905 cm^3
• 极化性: 35.695618 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: 1.77
• LOG S: -3.22
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4