1,7-dimethyl-5-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 465327
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1[C@H]3CC(=O)N(C[C@@H]1CC3)C)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2[C@H]3CC[C@@H]2CC(=O)N(C3)C)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C18H21N5O4/c1-9-6-12(14-15(19-9)22(3)18(27)20-16(14)25)17(26)23-10-4-5-11(23)8-21(2)13(24)7-10/h6,10-11H,4-5,7-8H2,1-3H3,(H,20,25,27)/t10-,11+/m1/s1
• InChIKey: ZWJFSZMSSXJASZ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-5-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-5-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.955703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8737815
• LogD (pH = 7.4): -0.8854042
• Log P: -0.8736264
• 摩尔折射率: 95.8239 cm^3
• 极化性: 35.65448 Å^3
• 极化表面积: 102.92 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: -3.3
• LOG S: -0.4
• 极化表面积: 108.37 Å^2
• 可自由旋转的化学键: 1