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

• ChemBase编号: 472198
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H30N4O2/c1-27-18-21(22-10-6-7-11-23(22)27)19-29-16-13-26(14-17-29)24(31)30(25(32)28(26)2)15-12-20-8-4-3-5-9-20/h3-11,18H,12-17,19H2,1-2H3
• InChIKey: LUTCDPCAPJJFEC-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-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylindol-3-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5914565E-4
• LogD (pH = 7.4): 1.4540792
• Log P: 3.3121305
• 摩尔折射率: 126.2938 cm^3
• 极化性: 49.645977 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.24
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5