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

• ChemBase编号: 766706
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C26H35N3O3/c30-24(27-15-6-7-16-27)19-10-9-17-28(18-19)22-14-8-13-21-23(22)26(32)29(25(21)31)20-11-4-2-1-3-5-12-20/h8,13-14,19-20H,1-7,9-12,15-18H2
• InChIKey: MKDWYOCTQPFTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.988737
• LogD (pH = 7.4): 3.9887755
• Log P: 3.988776
• 摩尔折射率: 126.2408 cm^3
• 极化性: 47.44523 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3