8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 318394
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C27H33N5O2/c1-20(2)32-25(33)27(31(26(32)34)16-13-21-9-5-4-6-10-21)14-17-30(18-15-27)19-24-28-22-11-7-8-12-23(22)29(24)3/h4-12,20H,13-19H2,1-3H3
• InChIKey: XRTQGXXTNCDTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-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): 1.403033
• LogD (pH = 7.4): 3.0179856
• Log P: 3.3461761
• 摩尔折射率: 132.6122 cm^3
• 极化性: 52.43476 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.56
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5