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

• ChemBase编号: 570475
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCSCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H33N3O4S/c1-25(2)15-18(8-12-32-25)28-23(30)19-6-3-7-20(21(19)24(28)31)27-9-4-5-17(16-27)22(29)26-10-13-33-14-11-26/h3,6-7,17-18H,4-5,8-16H2,1-2H3
• InChIKey: YBJWJFCJMGLHEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9140284
• LogD (pH = 7.4): 1.9140667
• Log P: 1.9140671
• 摩尔折射率: 131.3762 cm^3
• 极化性: 49.385113 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.05
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3