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

• ChemBase编号: 683248
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CC(C)C)C
• InChI: InChI=1S/C25H37N5O2/c1-18(2)10-13-30-24(32)29(16-19(3)4)23(31)25(30)11-14-28(15-12-25)17-22-26-20-8-6-7-9-21(20)27(22)5/h6-9,18-19H,10-17H2,1-5H3
• InChIKey: ICWGROMYTWOSHW-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-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutyl)-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): 1.4717368
• LogD (pH = 7.4): 3.0866892
• Log P: 3.41488
• 摩尔折射率: 126.2436 cm^3
• 极化性: 50.19972 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.63
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5