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

• ChemBase编号: 700261
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCSCC1)(C)C
• InChI: InChI=1S/C23H31N3O4S/c1-23(2,30-3)15-26-21(28)17-7-4-8-18(19(17)22(26)29)25-9-5-6-16(14-25)20(27)24-10-12-31-13-11-24/h4,7-8,16H,5-6,9-15H2,1-3H3
• InChIKey: KZGRLOSEMURWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-2-methylpropyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-methoxy-2-methylpropyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(2-methoxy-2-methylpropyl)-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): 1.9058666
• LogD (pH = 7.4): 1.905905
• Log P: 1.9059055
• 摩尔折射率: 123.9442 cm^3
• 极化性: 46.434242 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.99
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4