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

• ChemBase编号: 777636
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C(C)C)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)10-13-28-24(31)29(19(3)4)23(30)25(28)11-14-27(15-12-25)17-20-16-26(5)22-9-7-6-8-21(20)22/h6-9,16,18-19H,10-15,17H2,1-5H3
• InChIKey: YHDCGSCOCWCLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-indol-3-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-1-(3-methylbutyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.37
• 极化表面积: 48.79 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38661176
• LogD (pH = 7.4): 1.8643197
• Log P: 3.6832972
• 摩尔折射率: 124.5158 cm^3
• 极化性: 49.252064 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 6