3-(2-oxo-2-{1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 644998
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: C1(C2(C1)CCN(C(=O)CC1NC(=O)c3c1cccc3)CC2)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccs1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N4O3S/c32-24(16-23-20-5-1-2-6-21(20)25(33)28-23)30-9-7-27(8-10-30)17-22(27)26(34)31-13-11-29(12-14-31)18-19-4-3-15-35-19/h1-6,15,22-23H,7-14,16-18H2,(H,28,33)
• InChIKey: OVIIYDMTQOUANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-oxo-2-{1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-oxo-2-(1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)ethyl]-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12638831
• LogD (pH = 7.4): 1.4171675
• Log P: 1.5352967
• 摩尔折射率: 135.4291 cm^3
• 极化性: 51.915783 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5