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

• ChemBase编号: 315628
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCC(C)C)CC(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C20H37N3O2/c1-7-17(6)21-12-9-20(10-13-21)18(24)22(14-16(4)5)19(25)23(20)11-8-15(2)3/h15-17H,7-14H2,1-6H3
• InChIKey: HNCDLVNIAFICLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(2-methylpropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-isobutyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.033373132
• LogD (pH = 7.4): 1.3621095
• Log P: 3.4032116
• 摩尔折射率: 102.1882 cm^3
• 极化性: 40.05009 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4