3-ethyl-1-(3-methylbutyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 734576
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(n1)C)CCC(C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-24-19(26)21(25(20(24)27)12-9-16(2)3)10-13-23(14-11-21)15-18-8-6-7-17(4)22-18/h6-8,16H,5,9-15H2,1-4H3
• InChIKey: OIBQFTIMKAHDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-[(6-methyl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 106.0262 cm^3
• 极化性: 41.30199 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10278868
• LogD (pH = 7.4): 1.5548034
• Log P: 1.9394537