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

• ChemBase编号: 709582
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)C(C)C
• InChI: InChI=1S/C29H36N4O3/c1-21(2)33-27(34)29(32(28(33)35)16-13-22-9-11-24(36-4)12-10-22)14-17-31(18-15-29)20-23-19-30(3)26-8-6-5-7-25(23)26/h5-12,19,21H,13-18,20H2,1-4H3
• InChIKey: GRAKKNHMTUKUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63115674
• LogD (pH = 7.4): 2.1088648
• Log P: 3.9278421
• 摩尔折射率: 141.9244 cm^3
• 极化性: 55.836422 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.7
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 5