N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 488610
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2NCC3(C2)CCNCC3)cc(n1)C
• InChI: InChI=1S/C20H34N6O/c1-3-4-5-17-25-15(2)12-18(26-17)22-10-11-23-19(27)16-13-20(14-24-16)6-8-21-9-7-20/h12,16,21,24H,3-11,13-14H2,1-2H3,(H,23,27)(H,22,25,26)
• InChIKey: KKRMMQWEGWUGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.295448
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.8519363
• LogD (pH = 7.4): -4.141277
• Log P: 1.1840892
• 摩尔折射率: 109.1885 cm^3
• 极化性: 41.789158 Å^3
• 极化表面积: 90.97 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: 5
• 质子供体: 4
• Log P: 1.3
• LOG S: -3.04
• 极化表面积: 90.97 Å^2
• 可自由旋转的化学键: 8