5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 789463
• 分子式: C18H23N3O2S2
• 平均质量: 377.52412
• 单一同位素质量: 377.12316899
• SMILES: N1(C(c2sc(C(=O)NCCc3c(ccs3)C)cc2)CCC1)C(=O)CN
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H23N3O2S2/c1-12-7-10-24-14(12)6-8-20-18(23)16-5-4-15(25-16)13-3-2-9-21(13)17(22)11-19/h4-5,7,10,13H,2-3,6,8-9,11,19H2,1H3,(H,20,23)
• InChIKey: YHHNEZWRGGJBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-[2-(3-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-glycyl-2-pyrrolidinyl)-N-[2-(3-methyl-2-thienyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.947098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24538578
• LogD (pH = 7.4): 1.4387844
• Log P: 2.2420459
• 摩尔折射率: 101.501 cm^3
• 极化性: 38.61163 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6