ethyl 1-{1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 400637
• 分子式: C27H31N3O5S
• 平均质量: 509.61714
• 单一同位素质量: 509.19844211
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(C(=O)OCC)CC2)CCC1)Cc1sccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C27H31N3O5S/c1-2-35-27(34)18-10-13-28(14-11-18)24(31)19-6-4-12-29(16-19)22-9-3-8-21-23(22)26(33)30(25(21)32)17-20-7-5-15-36-20/h3,5,7-9,15,18-19H,2,4,6,10-14,16-17H2,1H3
• InChIKey: DPLGJRUYIHPKLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.107699
• LogD (pH = 7.4): 3.1077373
• Log P: 3.1077378
• 摩尔折射率: 137.8857 cm^3
• 极化性: 51.725857 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -6.8
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5