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

• ChemBase编号: 642923
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H28N4O2/c1-30-27(34)32(18-20-10-11-21-6-2-3-7-22(21)16-20)26(33)28(30)12-14-31(15-13-28)19-24-17-23-8-4-5-9-25(23)29-24/h2-11,16-17,29H,12-15,18-19H2,1H3
• InChIKey: MMJHCJQWOIUGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-2-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-2-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-2-ylmethyl)-1-methyl-3-(2-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): 0.86776376
• LogD (pH = 7.4): 2.6254296
• Log P: 3.709271
• 摩尔折射率: 132.9698 cm^3
• 极化性: 53.5944 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.1
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4