3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 652427
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H31N5O2/c1-3-31-26(34)32(21-16-19-8-4-5-9-20(19)17-21)25(33)27(31)12-14-30(15-13-27)18-24-28-22-10-6-7-11-23(22)29(24)2/h4-11,21H,3,12-18H2,1-2H3
• InChIKey: JWOPLUAUSVOKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0861133
• LogD (pH = 7.4): 2.7010658
• Log P: 3.0292566
• 摩尔折射率: 131.1732 cm^3
• 极化性: 51.698708 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.32
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3