3-{2-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 367281
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)CN(C(=O)CC2NC(=O)c3c2cccc3)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N4O4/c32-25(14-24-22-8-4-5-9-23(22)27(34)29-24)30-15-21(35-18-19-10-12-28-13-11-19)16-31(26(33)17-30)20-6-2-1-3-7-20/h4-5,8-13,20-21,24H,1-3,6-7,14-18H2,(H,29,34)
• InChIKey: CKXXJJLNXVCTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-cyclohexyl-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-cyclohexyl-3-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.238483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3752651
• LogD (pH = 7.4): 1.4781617
• Log P: 1.4796928
• 摩尔折射率: 130.5723 cm^3
• 极化性: 50.41307 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.57
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6