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

• ChemBase编号: 628295
• 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)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H36N4O3/c1-4-33-28(35)32(20-22-8-7-9-24(18-22)36-3)27(34)29(33)14-16-31(17-15-29)21(2)12-13-23-19-30-26-11-6-5-10-25(23)26/h5-11,18-19,21,30H,4,12-17,20H2,1-3H3
• InChIKey: ABQVURHUEHSBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(1H-indol-3-yl)-1-methylpropyl]-3-(3-methoxybenzyl)-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): 0.7337736
• LogD (pH = 7.4): 1.9120798
• Log P: 4.1487346
• 摩尔折射率: 141.6287 cm^3
• 极化性: 55.840187 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: 3.86
• LOG S: -5.64
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6