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

• ChemBase编号: 474151
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C)CCCc1cccnc1)C
• InChI: InChI=1S/C20H30N4O2/c1-16(2)15-24-19(26)23(11-5-7-17-6-4-10-21-14-17)18(25)20(24)8-12-22(3)13-9-20/h4,6,10,14,16H,5,7-9,11-13,15H2,1-3H3
• InChIKey: NVRSNOCUDMCUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-methyl-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-methyl-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): -1.3514723
• LogD (pH = 7.4): 0.45682764
• Log P: 1.7364187
• 摩尔折射率: 101.8863 cm^3
• 极化性: 39.53877 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: 1.3
• LOG S: -2.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5