1,7-dimethyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 467332
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1CCC3(OCCC3)CC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)CCCO3)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C18H22N4O4/c1-11-10-12(13-14(19-11)21(2)17(25)20-15(13)23)16(24)22-7-5-18(6-8-22)4-3-9-26-18/h10H,3-9H2,1-2H3,(H,20,23,25)
• InChIKey: IHFJVZWEBZNHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.956491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29224133
• LogD (pH = 7.4): -0.30384308
• Log P: -0.2920864
• 摩尔折射率: 94.418 cm^3
• 极化性: 35.10003 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.39
• LOG S: -1.08
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 1