1-ethyl-8-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 494254
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O2/c1-2-27-22(29)26(18-20-10-6-7-14-24-20)21(28)23(27)12-16-25(17-13-23)15-11-19-8-4-3-5-9-19/h3-10,14H,2,11-13,15-18H2,1H3
• InChIKey: NMJOCCDRMSBSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-phenylethyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0603218
• LogD (pH = 7.4): 0.4939013
• Log P: 2.2102997
• 摩尔折射率: 112.3801 cm^3
• 极化性: 43.528847 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.74
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5