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

• ChemBase编号: 498993
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C22H34N4O2/c1-5-18(4)24-13-9-22(10-14-24)20(27)25(16-19-7-6-11-23-15-19)21(28)26(22)12-8-17(2)3/h6-7,11,15,17-18H,5,8-10,12-14,16H2,1-4H3
• InChIKey: YCZOLSIHRGPMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): -0.7758615
• LogD (pH = 7.4): 0.62360585
• Log P: 2.665709
• 摩尔折射率: 110.8997 cm^3
• 极化性: 43.21822 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5