1-(3-hydroxypropyl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 524372
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N2CC(CN(CC2)CCCO)O)(CC1)c1ccccc1
• Canonical SMILES: OCCCN1CCN(CC(C1)O)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-12-4-9-19-10-11-20(14-16(22)13-19)17(23)18(7-8-18)15-5-2-1-3-6-15/h1-3,5-6,16,21-22H,4,7-14H2
• InChIKey: XTBPQHYPUKHBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-hydroxypropyl)-4-(1-phenylcyclopropanecarbonyl)-1,4-diazepan-6-ol
• 别名: 1-(3-hydroxypropyl)-4-[(1-phenylcyclopropyl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.481632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6259538
• LogD (pH = 7.4): 0.05286071
• Log P: 0.47332066
• 摩尔折射率: 89.4248 cm^3
• 极化性: 34.942158 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.96
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5