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

• ChemBase编号: 533626
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(c2c1cccc2)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C29H36N4O4/c1-30-20-23(25-6-4-5-7-26(25)30)21-31-16-13-29(14-17-31)27(34)32(18-19-36-2)28(35)33(29)15-12-22-8-10-24(37-3)11-9-22/h4-11,20H,12-19,21H2,1-3H3
• InChIKey: TZWATWLLOWRWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18920177
• LogD (pH = 7.4): 1.2885062
• Log P: 3.1074836
• 摩尔折射率: 143.8005 cm^3
• 极化性: 56.51817 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.86
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7