N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 414917
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: n1c(csc1C)C(NC(=O)C1(N2CCCC2)CCCC1)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C16H25N3OS/c1-12(14-11-21-13(2)18-14)17-15(20)16(7-3-4-8-16)19-9-5-6-10-19/h11-12H,3-10H2,1-2H3,(H,17,20)
• InChIKey: CKTWPRINKARZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.133949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71532047
• LogD (pH = 7.4): 1.0190021
• Log P: 2.2300994
• 摩尔折射率: 85.019 cm^3
• 极化性: 33.241505 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4