N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 446777
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: s1c(nnc1CCNC(=O)C1(N2CCCC2)CCCC1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C14H23N5OS/c15-13-18-17-11(21-13)5-8-16-12(20)14(6-1-2-7-14)19-9-3-4-10-19/h1-10H2,(H2,15,18)(H,16,20)
• InChIKey: DHZRKKDRTHIFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.102593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.395703
• LogD (pH = 7.4): -0.7491828
• Log P: 0.73855513
• 摩尔折射率: 84.9295 cm^3
• 极化性: 31.794521 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5