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

• ChemBase编号: 425381
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC1CCCCC1
• InChI: InChI=1S/C28H36N4O2/c33-26-28(15-19-30(20-16-28)21-24-11-5-2-6-12-24)32(18-14-23-9-3-1-4-10-23)27(34)31(26)22-25-13-7-8-17-29-25/h1,3-4,7-10,13,17,24H,2,5-6,11-12,14-16,18-22H2
• InChIKey: LGUWARDWQQFHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohexylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohexylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(cyclohexylmethyl)-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): 0.49657717
• LogD (pH = 7.4): 1.4709072
• Log P: 3.967775
• 摩尔折射率: 133.3765 cm^3
• 极化性: 52.088234 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.32
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7