N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 661869
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: N1(Cc2cc(Cl)ccc2)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O/c18-16-6-1-3-13(9-16)11-20-8-7-14(12-20)10-19-17(21)15-4-2-5-15/h1,3,6,9,14-15H,2,4-5,7-8,10-12H2,(H,19,21)
• InChIKey: PDWZQBRURBWODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[1-(3-chlorobenzyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.163272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2115902
• LogD (pH = 7.4): 1.9856005
• Log P: 2.8306653
• 摩尔折射率: 86.3495 cm^3
• 极化性: 33.71985 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.44
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5