1-{4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 791346
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nnc(o1)CN1CC(CN(C(=O)CN2CCCC2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1CCCC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H27N5O3/c23-14-9-21(11-15-18-19-17(25-15)13-3-4-13)7-8-22(10-14)16(24)12-20-5-1-2-6-20/h13-14,23H,1-12H2
• InChIKey: UQGLKMPIEORRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyrrolidin-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8211133
• LogD (pH = 7.4): -1.8926451
• Log P: -1.3869153
• 摩尔折射率: 93.947 cm^3
• 极化性: 35.737507 Å^3
• 极化表面积: 85.94 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.82
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5