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

• ChemBase编号: 385904
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H35N5O2/c1-20(2)18-33-28(36)34(23-16-21-8-4-5-9-22(21)17-23)27(35)29(33)12-14-32(15-13-29)19-26-30-24-10-6-7-11-25(24)31(26)3/h4-11,20,23H,12-19H2,1-3H3
• InChIKey: RHBDDQIETUSEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-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): 1.9736089
• LogD (pH = 7.4): 3.5885613
• Log P: 3.9167519
• 摩尔折射率: 140.1688 cm^3
• 极化性: 55.38667 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.94
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4