1-(3-hydroxypropyl)-4-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 490581
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C1(C(=O)N2CC(CN(CC2)CCCO)O)(CC1)Cn1cncc1
• Canonical SMILES: OCCCN1CCN(CC(C1)O)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H26N4O3/c21-9-1-5-18-7-8-20(11-14(22)10-18)15(23)16(2-3-16)12-19-6-4-17-13-19/h4,6,13-14,21-22H,1-3,5,7-12H2
• InChIKey: BVDFCRVSKWDIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypropyl)-4-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-hydroxypropyl)-4-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• 别名: 1-(3-hydroxypropyl)-4-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.481647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9591732
• LogD (pH = 7.4): -1.8218268
• Log P: -1.3442255
• 摩尔折射率: 86.7527 cm^3
• 极化性: 33.63658 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.2
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6