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

• ChemBase编号: 404157
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H27N5O2/c1-26-16-19(20-7-3-4-8-21(20)26)17-28-12-9-24(10-13-28)22(30)29(23(31)27(24)2)15-18-6-5-11-25-14-18/h3-8,11,14,16H,9-10,12-13,15,17H2,1-2H3
• InChIKey: WBZMVIFAIWVUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylindol-3-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(3-pyridinylmethyl)-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): -1.5774066
• LogD (pH = 7.4): -0.053255584
• Log P: 1.8057969
• 摩尔折射率: 119.3819 cm^3
• 极化性: 46.885166 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.71
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4