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

• ChemBase编号: 462577
• 分子式: C27H28ClN3O5
• 平均质量: 509.98132
• 单一同位素质量: 509.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2[C@H](C(=O)OC)CCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H28ClN3O5/c1-36-27(35)22-10-5-13-30(22)24(32)17-11-14-29(15-12-17)21-9-4-7-19-23(21)26(34)31(25(19)33)16-18-6-2-3-8-20(18)28/h2-4,6-9,17,22H,5,10-16H2,1H3/t22-/m0/s1
• InChIKey: GGPHMIRNDWVVSX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(1-{2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-({1-[2-(2-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-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): 3.308691
• LogD (pH = 7.4): 3.3088105
• Log P: 3.3088121
• 摩尔折射率: 136.195 cm^3
• 极化性: 51.25919 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.28
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5