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

• ChemBase编号: 378805
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCCC1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C27H34N4O2/c32-25-27(15-19-29(20-16-27)24-12-5-2-6-13-24)31(18-14-22-9-3-1-4-10-22)26(33)30(25)21-23-11-7-8-17-28-23/h1,3-4,7-11,17,24H,2,5-6,12-16,18-21H2
• InChIKey: IUJDIBIDSWVSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.84
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 128.6457 cm^3
• 极化性: 50.24527 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1915002
• LogD (pH = 7.4): 1.2356033
• Log P: 3.6527624