5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 347576
• 分子式: C19H25N3O2S2
• 平均质量: 391.5507
• 单一同位素质量: 391.13881906
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(c2sc(C(=O)NCCSC)cc2)CCC1
• Canonical SMILES: CSCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H25N3O2S2/c1-21-10-7-14(13-21)12-18(23)22-9-3-4-15(22)16-5-6-17(26-16)19(24)20-8-11-25-2/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: KBRNTFCBHNBRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-pyrrolidinyl}-N-[2-(methylthio)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.940636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6570077
• LogD (pH = 7.4): 2.6570077
• Log P: 2.6570077
• 摩尔折射率: 108.2355 cm^3
• 极化性: 41.022907 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.76
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7