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

• ChemBase编号: 482304
• 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(CC2)C(CCc1c[nH]c2c1cccc2)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C29H36N4O3/c1-21(8-11-23-20-30-26-7-5-4-6-25(23)26)32-18-15-29(16-19-32)27(34)31(2)28(35)33(29)17-14-22-9-12-24(36-3)13-10-22/h4-7,9-10,12-13,20-21,30H,8,11,14-19H2,1-3H3
• InChIKey: FAZDTUKRHZQKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[4-(1H-indol-3-yl)butan-2-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1H-indol-3-yl)-1-methylpropyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6656269
• LogD (pH = 7.4): 1.8439331
• Log P: 4.080588
• 摩尔折射率: 141.6351 cm^3
• 极化性: 55.84233 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.42
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7