1-(5-chloropyridin-2-yl)-4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 858467
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(C(=O)C2(CC2)C)CC(CN(c2ncc(cc2)Cl)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccc(cn1)Cl)C(=O)C1(C)CC1
• InChI: InChI=1S/C15H20ClN3O2/c1-15(4-5-15)14(21)19-7-6-18(9-12(20)10-19)13-3-2-11(16)8-17-13/h2-3,8,12,20H,4-7,9-10H2,1H3
• InChIKey: COQBSVXVXASFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(1-methylcyclopropanecarbonyl)-1,4-diazepan-6-ol
• 别名: 1-(5-chloropyridin-2-yl)-4-[(1-methylcyclopropyl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8103327
• LogD (pH = 7.4): 1.8411999
• Log P: 1.841609
• 摩尔折射率: 81.632 cm^3
• 极化性: 31.273647 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2