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

• ChemBase编号: 395705
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H34N4O4/c1-29-19-22(24-9-4-5-10-25(24)29)20-30-13-11-28(12-14-30)26(33)31(27(34)32(28)15-16-35-2)18-21-7-6-8-23(17-21)36-3/h4-10,17,19H,11-16,18,20H2,1-3H3
• InChIKey: AMBTZPBXVDAJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-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): -0.47786257
• LogD (pH = 7.4): 0.999846
• Log P: 2.8188224
• 摩尔折射率: 139.0455 cm^3
• 极化性: 54.673363 Å^3
• 极化表面积: 67.25 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: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.79
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 6