N-{5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl}cyclopentanecarboxamide

• ChemBase编号: 588023
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)c(cc2)C)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(c(c1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-7-8-17(20(24)22-10-9-15(12-22)13-25-2)11-18(14)21-19(23)16-5-3-4-6-16/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: YAABXZLAXXIDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl}cyclopentanecarboxamide
• 别名: N-(5-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-methylphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.7913065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7100782
• LogD (pH = 7.4): 2.7100782
• Log P: 2.7100785
• 摩尔折射率: 100.0289 cm^3
• 极化性: 37.458504 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5