3-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 465711
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(=O)NC(CC(=O)N2CCN(Cc3ccncc3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20(14-19-17-4-1-2-5-18(17)21(27)23-19)25-11-3-10-24(12-13-25)15-16-6-8-22-9-7-16/h1-2,4-9,19H,3,10-15H2,(H,23,27)
• InChIKey: JZIBSLPJFPJTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-oxo-2-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.24501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4117067
• LogD (pH = 7.4): 0.24589142
• Log P: 0.6278421
• 摩尔折射率: 104.0287 cm^3
• 极化性: 39.698956 Å^3
• 极化表面积: 65.54 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: 0.12
• LOG S: -1.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4