N-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 843145
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(C1)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H28N2O2/c1-14-10-15(6-7-18(14)23-2)12-21-9-8-16(13-21)11-20-19(22)17-4-3-5-17/h6-7,10,16-17H,3-5,8-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: BJFUHNCZXZEQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(4-methoxy-3-methylbenzyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.788898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5024588
• LogD (pH = 7.4): 1.1742449
• Log P: 2.5823708
• 摩尔折射率: 93.0491 cm^3
• 极化性: 36.143463 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6