N-cyclopentyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 614043
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(N(Cc1c(ccs1)C)C1CCCC1)CN1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1sccc1C)CN1CCCC1
• InChI: InChI=1S/C17H26N2OS/c1-14-8-11-21-16(14)12-19(15-6-2-3-7-15)17(20)13-18-9-4-5-10-18/h8,11,15H,2-7,9-10,12-13H2,1H3
• InChIKey: KGFQKJZIOLIJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-cyclopentyl-N-[(3-methyl-2-thienyl)methyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0913801
• LogD (pH = 7.4): 2.7801216
• Log P: 3.2198374
• 摩尔折射率: 88.1862 cm^3
• 极化性: 34.109283 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.79
• LOG S: -4.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5