N,N-dimethyl-2-[(1S,5R)-3-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 845974
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(nc(n3)C)nccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-21-17-15(5-4-8-20-17)18(22-12)24-9-13-6-7-14(10-24)25(19(13)27)11-16(26)23(2)3/h4-5,8,13-14H,6-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PFNNXURCVBEZBL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-3-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8990106
• LogD (pH = 7.4): 0.89905715
• Log P: 0.89905775
• 摩尔折射率: 102.8278 cm^3
• 极化性: 38.62427 Å^3
• 极化表面积: 82.53 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: 0
• Log P: -1.7
• LOG S: -1.74
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3