ethyl 1-[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 579779
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C(C(=O)OCC)CCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C27H35N3O5/c1-2-35-27(34)22-11-5-6-15-29(22)24(31)18-13-16-28(17-14-18)21-12-7-10-20-23(21)26(33)30(25(20)32)19-8-3-4-9-19/h7,10,12,18-19,22H,2-6,8-9,11,13-17H2,1H3
• InChIKey: PRIMALNWQCUJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(2-cyclopentyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.136251
• LogD (pH = 7.4): 3.1363711
• Log P: 3.1363728
• 摩尔折射率: 132.5404 cm^3
• 极化性: 50.093452 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -6.35
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4