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

• ChemBase编号: 846661
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H36N6O2/c1-21(2)19-34-27(36)33(15-7-9-22-8-6-14-29-18-22)26(35)28(34)12-16-32(17-13-28)20-25-30-23-10-4-5-11-24(23)31(25)3/h4-6,8,10-11,14,18,21H,7,9,12-13,15-17,19-20H2,1-3H3
• InChIKey: RBHUAOOOQGAEQM-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-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0083941
• LogD (pH = 7.4): 2.7144706
• Log P: 3.0439925
• 摩尔折射率: 139.6331 cm^3
• 极化性: 55.211536 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.93
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7