2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 696903
• 分子式: C30H36N4O6
• 平均质量: 548.63004
• 单一同位素质量: 548.26348489
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H36N4O6/c1-30(2)18-21(10-17-40-30)34-27(36)22-7-3-8-23(25(22)29(34)38)33-11-4-6-20(19-33)26(35)31-12-14-32(15-13-31)28(37)24-9-5-16-39-24/h3,5,7-9,16,20-21H,4,6,10-15,17-19H2,1-2H3
• InChIKey: QKZCJYYBGZNECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5413046
• LogD (pH = 7.4): 1.5413429
• Log P: 1.5413433
• 摩尔折射率: 149.3988 cm^3
• 极化性: 55.67988 Å^3
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.18
• 极化表面积: 103.61 Å^2
• 可自由旋转的化学键: 4