ethyl 1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-2-carboxylate

• ChemBase编号: 594007
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C(=O)OCC)CCCC1)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O5/c1-3-35-25(33)22-10-6-7-15-29(22)23(31)16-27(21-9-5-4-8-19(21)2)17-24(32)30(26(27)34)18-20-11-13-28-14-12-20/h4-5,8-9,11-14,22H,3,6-7,10,15-18H2,1-2H3
• InChIKey: CTMUSPXODSYIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.558096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.181525
• LogD (pH = 7.4): 2.2893584
• Log P: 2.2909753
• 摩尔折射率: 129.2171 cm^3
• 极化性: 50.22748 Å^3
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.73
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 6