2-cyclooctyl-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 840984
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C26H35N3O3S/c30-24(27-14-16-33-17-15-27)19-8-7-13-28(18-19)22-12-6-11-21-23(22)26(32)29(25(21)31)20-9-4-2-1-3-5-10-20/h6,11-12,19-20H,1-5,7-10,13-18H2
• InChIKey: QALCYRYAUPVJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9440985
• LogD (pH = 7.4): 3.9441366
• Log P: 3.944137
• 摩尔折射率: 134.0599 cm^3
• 极化性: 50.51057 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.92
• LOG S: -5.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3