7-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 755908
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(N2CC3(OC(=O)N(C3)C)CCC2)cc(nc1N)Sc1ccc(cc1)C
• Canonical SMILES: Nc1nc(Sc2ccc(cc2)C)cc(n1)N1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-4-6-14(7-5-13)27-16-10-15(21-17(20)22-16)24-9-3-8-19(12-24)11-23(2)18(25)26-19/h4-7,10H,3,8-9,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: ARDMQOBWWXBNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{2-amino-6-[(4-methylphenyl)sulfanyl]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{2-amino-6-[(4-methylphenyl)thio]-4-pyrimidinyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.432749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7581215
• LogD (pH = 7.4): 3.8889687
• Log P: 3.9813635
• 摩尔折射率: 109.1953 cm^3
• 极化性: 40.411327 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.25
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3