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

• ChemBase编号: 856770
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H27N3O2/c1-11-15(12(2)18-16(11)13(3)21)17(22)20-9-6-7-14(8-10-20)19(4)5/h14,18H,6-10H2,1-5H3
• InChIKey: AGAHHINEARWRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)azepane-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(dimethylamino)azepane-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(dimethylamino)-1-azepanyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.471466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1592503
• LogD (pH = 7.4): -0.61192185
• Log P: 1.0859225
• 摩尔折射率: 90.2555 cm^3
• 极化性: 33.672146 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3