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

• ChemBase编号: 333238
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CC(CCC1)(C)C)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCCC(C1)(C)C
• InChI: InChI=1S/C29H38N4O2/c1-28(2)14-8-12-25(21-28)31-19-15-29(16-20-31)26(34)32(22-24-11-6-7-17-30-24)27(35)33(29)18-13-23-9-4-3-5-10-23/h3-7,9-11,17,25H,8,12-16,18-22H2,1-2H3
• InChIKey: ZQJHKGRBNICRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,3-dimethylcyclohexyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(3,3-dimethylcyclohexyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3,3-dimethylcyclohexyl)-1-(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): 0.74462265
• LogD (pH = 7.4): 1.4679137
• Log P: 4.2398286
• 摩尔折射率: 137.6694 cm^3
• 极化性: 53.931454 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: 4.39
• LOG S: -5.45
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6