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

• ChemBase编号: 718462
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nonc1C)CN1CC(CN(C(=O)CN2CCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1CCCC1)Cc1nonc1C
• InChI: InChI=1S/C15H25N5O3/c1-12-14(17-23-16-12)10-19-6-7-20(9-13(21)8-19)15(22)11-18-4-2-3-5-18/h13,21H,2-11H2,1H3
• InChIKey: ANVJUCZGFCCIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.065992
• LogD (pH = 7.4): -2.051009
• Log P: -1.5426952
• 摩尔折射率: 86.2944 cm^3
• 极化性: 32.795296 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.22
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4