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

• ChemBase编号: 503426
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H34N4O3/c1-18(2)5-11-27-22(29)26(17-19-4-3-10-24-16-19)21(28)23(27)8-12-25(13-9-23)20-6-14-30-15-7-20/h3-4,10,16,18,20H,5-9,11-15,17H2,1-2H3
• InChIKey: MHICGKCSOXMRNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-8-(oxan-4-yl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-8-(oxan-4-yl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.118389
• LogD (pH = 7.4): -0.7404346
• Log P: 1.3309898
• 摩尔折射率: 115.6838 cm^3
• 极化性: 45.03221 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.84
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5