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

• ChemBase编号: 325185
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CCN(C)C)C
• InChI: InChI=1S/C26H39N5O2/c1-20(2)10-13-31-25(33)30(17-16-27(3)4)24(32)26(31)11-14-29(15-12-26)19-21-18-28(5)23-9-7-6-8-22(21)23/h6-9,18,20H,10-17,19H2,1-5H3
• InChIKey: MDWVBTGJSVWMTC-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2619312
• LogD (pH = 7.4): -0.037006136
• Log P: 2.9285588
• 摩尔折射率: 133.3675 cm^3
• 极化性: 52.6209 Å^3
• 极化表面积: 52.03 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: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.72
• 极化表面积: 52.03 Å^2
• 可自由旋转的化学键: 6