2-cycloheptyl-4-{4-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 333678
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1)C1CCCCCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C30H34N4O4/c35-26-14-7-15-33(26)23-11-5-8-21(20-23)28(36)32-18-16-31(17-19-32)25-13-6-12-24-27(25)30(38)34(29(24)37)22-9-3-1-2-4-10-22/h5-6,8,11-13,20,22H,1-4,7,9-10,14-19H2
• InChIKey: ZOESMLBTFRYYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-4-{4-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cycloheptyl-4-{4-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-cycloheptyl-4-{4-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-1-piperazinyl}-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): 3.5259488
• LogD (pH = 7.4): 3.52595
• Log P: 3.52595
• 摩尔折射率: 146.1213 cm^3
• 极化性: 54.347614 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -6.57
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4