8-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 848181
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(nc(cc1N1CCC2(OC(=O)N(C2)C)CC1)C)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(cc(n1)C)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23N5O3/c1-13-10-16(22-17(20-13)21-14-4-3-5-15(25)11-14)24-8-6-19(7-9-24)12-23(2)18(26)27-19/h3-5,10-11,25H,6-9,12H2,1-2H3,(H,20,21,22)
• InChIKey: MAAIUUFDNWWLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.630744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2364413
• LogD (pH = 7.4): 2.256048
• Log P: 2.323989
• 摩尔折射率: 101.7355 cm^3
• 极化性: 37.987545 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.16
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3