1-ethyl-8-(1H-indol-2-ylmethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 767677
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H30N4O2/c1-2-33-28(35)32(19-23-11-7-10-21-8-3-5-12-25(21)23)27(34)29(33)14-16-31(17-15-29)20-24-18-22-9-4-6-13-26(22)30-24/h3-13,18,30H,2,14-17,19-20H2,1H3
• InChIKey: ADYYUYPJXRBVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-2-ylmethyl)-3-(1-naphthylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2583051
• LogD (pH = 7.4): 3.0211987
• Log P: 4.066079
• 摩尔折射率: 137.7184 cm^3
• 极化性: 55.441753 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.97
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4