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

• ChemBase编号: 345054
• 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)cccc2N1CCC(C(=O)N2[C@H](C(=O)OC)CCC2)CC1)C1CCCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C28H37N3O5/c1-36-28(35)23-13-8-16-30(23)25(32)19-14-17-29(18-15-19)22-12-7-11-21-24(22)27(34)31(26(21)33)20-9-5-3-2-4-6-10-20/h7,11-12,19-20,23H,2-6,8-10,13-18H2,1H3/t23-/m0/s1
• InChIKey: SHLKBLYHVOLBHZ-QHCPKHFHSA-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-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6685805
• LogD (pH = 7.4): 3.6687005
• Log P: 3.6687021
• 摩尔折射率: 136.9938 cm^3
• 极化性: 51.928165 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.24
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4