5-(1-cyclobutylpyrrolidin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 501273
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(sc(C(=O)NCCN2C(=O)NCC2)cc1)C1N(C2CCC2)CCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(s1)C1CCCN1C1CCC1
• InChI: InChI=1S/C18H26N4O2S/c23-17(19-8-11-21-12-9-20-18(21)24)16-7-6-15(25-16)14-5-2-10-22(14)13-3-1-4-13/h6-7,13-14H,1-5,8-12H2,(H,19,23)(H,20,24)
• InChIKey: BPEGXMJAKJTAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutylpyrrolidin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclobutylpyrrolidin-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclobutyl-2-pyrrolidinyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.08
• 极化表面积: 64.68 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.14875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5579331
• LogD (pH = 7.4): 0.17962603
• Log P: 1.3741219
• 摩尔折射率: 98.1679 cm^3
• 极化性: 37.494312 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6