methyl (2S)-1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 425458
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H](C(=O)OC)CCC2)CCC1)C1CCCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-36-28(35)23-15-9-17-30(23)25(32)19-10-8-16-29(18-19)22-14-7-13-21-24(22)27(34)31(26(21)33)20-11-5-3-2-4-6-12-20/h7,13-14,19-20,23H,2-6,8-12,15-18H2,1H3/t19?,23-/m0/s1
• InChIKey: RBNMDFVPAUCOSC-BVHINDKJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-piperidinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.824571
• LogD (pH = 7.4): 3.824609
• Log P: 3.8246095
• 摩尔折射率: 136.8398 cm^3
• 极化性: 51.928135 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -5.71
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4