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

• ChemBase编号: 358309
• 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(Cc1[nH]c3c(c1)cccc3)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C29H36N4O3/c1-21(2)11-14-33-28(35)32(19-22-7-6-9-25(17-22)36-3)27(34)29(33)12-15-31(16-13-29)20-24-18-23-8-4-5-10-26(23)30-24/h4-10,17-18,21,30H,11-16,19-20H2,1-3H3
• InChIKey: AZISHKJGMWFSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-3-(3-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3652673
• LogD (pH = 7.4): 3.128161
• Log P: 4.1730413
• 摩尔折射率: 141.405 cm^3
• 极化性: 55.916584 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: 4.49
• LOG S: -6.01
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6