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

• ChemBase编号: 432793
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC2CC2)CC(CN(Cc2ncccc2C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H25N3O2/c1-13-3-2-6-18-16(13)12-19-7-8-20(11-15(21)10-19)17(22)9-14-4-5-14/h2-3,6,14-15,21H,4-5,7-12H2,1H3
• InChIKey: XAPCIJZGLOPVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37002245
• LogD (pH = 7.4): 0.6478995
• Log P: 0.7039401
• 摩尔折射率: 85.2209 cm^3
• 极化性: 33.346943 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.49
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4