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

• ChemBase编号: 372354
• 分子式: C30H35N3O4
• 平均质量: 501.6166
• 单一同位素质量: 501.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H35N3O4/c1-30(2)17-23(13-16-37-30)33-28(35)24-10-5-11-25(26(24)29(33)36)31-14-6-9-22(19-31)27(34)32-15-12-20-7-3-4-8-21(20)18-32/h3-5,7-8,10-11,22-23H,6,9,12-19H2,1-2H3
• InChIKey: NZLMRZXCXXNQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2,2-dimethyloxan-4-yl)isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-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): 3.3172314
• LogD (pH = 7.4): 3.3172696
• Log P: 3.31727
• 摩尔折射率: 143.9383 cm^3
• 极化性: 54.042988 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.45
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3