1-benzyl-8-cyclohexyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 466738
• 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)C1CCCCC1)Cc1ccccc1)CCCc1cnccc1
• Canonical SMILES: O=C1N(CCCc2cccnc2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C28H36N4O2/c33-26-28(15-19-30(20-16-28)25-13-5-2-6-14-25)32(22-24-9-3-1-4-10-24)27(34)31(26)18-8-12-23-11-7-17-29-21-23/h1,3-4,7,9-11,17,21,25H,2,5-6,8,12-16,18-20,22H2
• InChIKey: PHDGJDKNCIKVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-cyclohexyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-cyclohexyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-cyclohexyl-3-[3-(3-pyridinyl)propyl]-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): 0.47721696
• LogD (pH = 7.4): 1.5824764
• Log P: 4.015859
• 摩尔折射率: 133.7689 cm^3
• 极化性: 52.08745 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: 3.56
• LOG S: -5.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7