N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 761544
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1n(ccc1)C)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1cccn1C
• InChI: InChI=1S/C16H23N3O2/c1-18-8-4-7-14(18)16(21)17-10-12-9-15(20)19(11-12)13-5-2-3-6-13/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,17,21)
• InChIKey: PGWNRXFNJZKIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-methylpyrrole-2-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7629795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75831974
• LogD (pH = 7.4): 0.7583201
• Log P: 0.7583201
• 摩尔折射率: 81.1741 cm^3
• 极化性: 30.814583 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -3.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4