1,7-dimethyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 790587
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1C[C@H]3[C@@H](C1)[C@H]1O[C@@H]3CC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C18H20N4O4/c1-8-5-9(14-15(19-8)21(2)18(25)20-16(14)23)17(24)22-6-10-11(7-22)13-4-3-12(10)26-13/h5,10-13H,3-4,6-7H2,1-2H3,(H,20,23,25)/t10-,11+,12+,13-
• InChIKey: XDCFFYRIXPQFKU-FNFFVJSTSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.956449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5504591
• LogD (pH = 7.4): -0.56206197
• Log P: -0.5503041
• 摩尔折射率: 92.0272 cm^3
• 极化性: 34.39065 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: -3.07
• LOG S: -0.49
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 1