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

• ChemBase编号: 516215
• 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(Cc1c[nH]c3c1cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H30N4O2/c1-2-33-28(35)32(20-22-10-7-9-21-8-3-4-11-24(21)22)27(34)29(33)14-16-31(17-15-29)19-23-18-30-26-13-6-5-12-25(23)26/h3-13,18,30H,2,14-17,19-20H2,1H3
• InChIKey: BQMHEUVRKPIEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(1H-indol-3-ylmethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8729949
• LogD (pH = 7.4): 2.3851714
• Log P: 4.146078
• 摩尔折射率: 137.8409 cm^3
• 极化性: 55.441574 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: -5.72
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4