2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 679906
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(CC(CNC(=O)CC2CC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O/c1-14-2-4-16(5-3-14)12-20-9-8-17(13-20)11-19-18(21)10-15-6-7-15/h2-5,15,17H,6-13H2,1H3,(H,19,21)
• InChIKey: FSMFOWGININOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopropyl-N-({1-[(4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclopropyl-N-{[1-(4-methylbenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.005917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.75004333
• LogD (pH = 7.4): 0.8098014
• Log P: 2.4840748
• 摩尔折射率: 86.56 cm^3
• 极化性: 33.63762 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6