1-(3-methylbutyl)-8-(oxan-4-yl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 692194
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)C(C)C)C
• InChI: InChI=1S/C20H35N3O3/c1-15(2)5-10-22-19(25)23(16(3)4)18(24)20(22)8-11-21(12-9-20)17-6-13-26-14-7-17/h15-17H,5-14H2,1-4H3
• InChIKey: WBAKLHRYJNTSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-(oxan-4-yl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -1.7800745
• LogD (pH = 7.4): -0.47285107
• Log P: 1.5975721
• 摩尔折射率: 102.3955 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3