N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 498212
• 分子式: C16H20Cl2N2O
• 平均质量: 327.2488
• 单一同位素质量: 326.09526863
• SMILES: c1(CN2CC(CNC(=O)C3CC3)CC2)c(Cl)cccc1Cl
• Canonical SMILES: O=C(C1CC1)NCC1CCN(C1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H20Cl2N2O/c17-14-2-1-3-15(18)13(14)10-20-7-6-11(9-20)8-19-16(21)12-4-5-12/h1-3,11-12H,4-10H2,(H,19,21)
• InChIKey: FJXYFLIWJINNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[1-(2,6-dichlorobenzyl)pyrrolidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.312367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1038786
• LogD (pH = 7.4): 2.6935995
• Log P: 2.9901414
• 摩尔折射率: 86.5533 cm^3
• 极化性: 33.775738 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: 2.38
• LOG S: -3.62
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5