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

• ChemBase编号: 844991
• 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)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H36N4O4/c1-30-20-23(25-7-4-5-8-26(25)30)21-31-16-13-29(14-17-31)27(34)32(28(35)33(29)15-6-18-36-2)19-22-9-11-24(37-3)12-10-22/h4-5,7-12,20H,6,13-19,21H2,1-3H3
• InChIKey: ULHLNRNTHSHRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-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): -0.41790324
• LogD (pH = 7.4): 1.0598047
• Log P: 2.8787823
• 摩尔折射率: 143.9109 cm^3
• 极化性: 56.516014 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: 3.34
• LOG S: -4.69
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7