N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 392186
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(N(Cc1c(C)cccc1)C1CCCC1)CC1CNCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1C)CC1CNCC1
• InChI: InChI=1S/C19H28N2O/c1-15-6-2-3-7-17(15)14-21(18-8-4-5-9-18)19(22)12-16-10-11-20-13-16/h2-3,6-7,16,18,20H,4-5,8-14H2,1H3
• InChIKey: AAXMDIWHEBXLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-cyclopentyl-N-(2-methylbenzyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3054825
• LogD (pH = 7.4): -0.21306452
• Log P: 2.9352245
• 摩尔折射率: 90.655 cm^3
• 极化性: 35.482876 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: 3.03
• LOG S: -3.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5