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

• ChemBase编号: 344491
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(noc1C1CC1)N1CC(CN(C(=O)N2CCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C1CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H23N5O3/c21-12-9-19(14-16-13(23-17-14)11-3-4-11)7-8-20(10-12)15(22)18-5-1-2-6-18/h11-12,21H,1-10H2
• InChIKey: WOKTVOVJCSNAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30424428
• LogD (pH = 7.4): 0.30424538
• Log P: 0.30424544
• 摩尔折射率: 85.1835 cm^3
• 极化性: 31.338432 Å^3
• 极化表面积: 85.94 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.82
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 2