N'-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]butanediamide

• ChemBase编号: 507612
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(c(ccs1)C)CN(C(=O)CCC(=O)NC1CCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCC(=O)NC1CCCC1)Cc1sccc1C)C
• InChI: InChI=1S/C19H31N3O2S/c1-15-10-13-25-17(15)14-22(12-11-21(2)3)19(24)9-8-18(23)20-16-6-4-5-7-16/h10,13,16H,4-9,11-12,14H2,1-3H3,(H,20,23)
• InChIKey: AYJMTPSOIBADQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.880006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67145854
• LogD (pH = 7.4): 1.083936
• Log P: 2.1827822
• 摩尔折射率: 102.8475 cm^3
• 极化性: 39.738674 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9