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

• ChemBase编号: 719365
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C28H35N5O2/c1-21(2)19-32-26(34)28(33(27(32)35)16-13-22-9-5-4-6-10-22)14-17-31(18-15-28)20-25-29-23-11-7-8-12-24(23)30(25)3/h4-12,21H,13-20H2,1-3H3
• InChIKey: AJKFHZIKOSEDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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): 1.8739531
• LogD (pH = 7.4): 3.4889057
• Log P: 3.8170962
• 摩尔折射率: 137.189 cm^3
• 极化性: 54.279057 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: 3.82
• LOG S: -5.22
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6