(3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 365839
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCN2C(=O)CCC2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-14-4-6-17(7-5-14)23-20(27)16-11-15(12-21-13-16)19(26)22-8-10-24-9-2-3-18(24)25/h4-7,15-16,21H,2-3,8-13H2,1H3,(H,22,26)(H,23,27)/t15-,16+/m1/s1
• InChIKey: SSBYDFCDMZOFRC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.299627
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7831848
• LogD (pH = 7.4): -1.3069819
• Log P: 0.25179017
• 摩尔折射率: 104.2302 cm^3
• 极化性: 39.73096 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.27
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6