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

• ChemBase编号: 510503
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C(C)C)C
• InChI: InChI=1S/C24H35N5O2/c1-17(2)10-13-28-23(31)29(18(3)4)22(30)24(28)11-14-27(15-12-24)16-21-25-19-8-6-7-9-20(19)26(21)5/h6-9,17-18H,10-16H2,1-5H3
• InChIKey: IWSFIZRNPDBWHP-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-(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-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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

Provided by Chembridge

• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0008167
• LogD (pH = 7.4): 2.6157691
• Log P: 2.94396
• 摩尔折射率: 121.6668 cm^3
• 极化性: 48.35641 Å^3
• 极化表面积: 61.68 Å^2