2-(2,3-dihydro-1H-isoindol-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 533063
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(CC(=O)N2CCN(Cc3ccncc3)CCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(17-24-15-19-4-1-2-5-20(19)16-24)25-11-3-10-23(12-13-25)14-18-6-8-22-9-7-18/h1-2,4-9H,3,10-17H2
• InChIKey: ZWWXKWAMUMYSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5853418
• LogD (pH = 7.4): 0.7973456
• Log P: 1.1981428
• 摩尔折射率: 104.2267 cm^3
• 极化性: 40.244118 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.59
• LOG S: -1.81
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4