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

• ChemBase编号: 750951
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCC(C)C)CCN(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)CCN(C)C)C
• InChI: InChI=1S/C20H38N4O2/c1-7-17(4)22-12-9-20(10-13-22)18(25)23(15-14-21(5)6)19(26)24(20)11-8-16(2)3/h16-17H,7-15H2,1-6H3
• InChIKey: NIJHYGJRNHGNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-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): -4.08609
• LogD (pH = 7.4): -1.0101364
• Log P: 2.177553
• 摩尔折射率: 106.4631 cm^3
• 极化性: 41.57734 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.49
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5