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

• ChemBase编号: 476261
• 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(Cc1c[nH]c3c1cccc3)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1c[nH]c2c1cccc2
• 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)19-23-17-29-25-9-5-4-8-24(23)25/h2-11,16-17,29H,12-15,18-19H2,1H3
• InChIKey: NDZOJNXWVGHFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indol-3-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-indol-3-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-indol-3-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: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49784127
• LogD (pH = 7.4): 1.9836552
• Log P: 3.78927
• 摩尔折射率: 133.0923 cm^3
• 极化性: 53.594223 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: -5.64
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4