1-cyclopentyl-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

• ChemBase编号: 794516
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(noc1C1CC1)N1CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C1CC1)C1CCCC1
• InChI: InChI=1S/C15H24N4O2/c20-13-9-18(12-3-1-2-4-12)7-8-19(10-13)15-16-14(21-17-15)11-5-6-11/h11-13,20H,1-10H2
• InChIKey: KSLZIBRJTFEERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopentyl-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• 别名: 1-cyclopentyl-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94437385
• LogD (pH = 7.4): 0.8105391
• Log P: 1.9124489
• 摩尔折射率: 81.3144 cm^3
• 极化性: 30.427141 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.41
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3