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

• ChemBase编号: 580203
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H33N3O2/c1-13(2)18-12-24(10-6-9-23(18)11-17-7-8-17)21(26)19-14(3)20(16(5)25)22-15(19)4/h13,17-18,22H,6-12H2,1-5H3
• InChIKey: RVBHTEUEUNMKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5339667
• LogD (pH = 7.4): 1.1518843
• Log P: 2.5334806
• 摩尔折射率: 106.4317 cm^3
• 极化性: 40.3075 Å^3
• 极化表面积: 56.41 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.25
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5