1-{3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 400303
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCN(CC1)Cc1cccs1)C)C(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(14(2)20-18(13)15(3)23)19(24)22-8-5-7-21(9-10-22)12-16-6-4-11-25-16/h4,6,11,20H,5,7-10,12H2,1-3H3
• InChIKey: YOLYTPAPFMUFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.468971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4562447
• LogD (pH = 7.4): 1.901135
• Log P: 2.0861876
• 摩尔折射率: 102.5778 cm^3
• 极化性: 38.242786 Å^3
• 极化表面积: 56.41 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: 1.74
• LOG S: -3.31
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4