6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylcyclopropyl)piperidine-3-carboxamide

• ChemBase编号: 602935
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(NC(=O)C2CN(C(=O)CC2)CCCN2C(=O)CCC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c26-19-8-4-13-24(19)14-5-15-25-16-17(9-10-20(25)27)21(28)23-22(11-12-22)18-6-2-1-3-7-18/h1-3,6-7,17H,4-5,8-16H2,(H,23,28)
• InChIKey: GJQZACCMEVVVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(1-phenylcyclopropyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.740898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5303285
• LogD (pH = 7.4): 0.53032863
• Log P: 0.5303288
• 摩尔折射率: 106.3248 cm^3
• 极化性: 41.238907 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7