2-[(1S,5R)-3-(2,4-dimethylpyrimidine-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 632331
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nc(nc3)C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11-15(7-19-12(2)20-11)18(26)22-8-13-5-6-14(9-22)23(17(13)25)10-16(24)21(3)4/h7,13-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: NSXXRCJTDSRARC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.02213
• LogD (pH = 7.4): -1.0218792
• Log P: -1.021876
• 摩尔折射率: 96.0549 cm^3
• 极化性: 36.199814 Å^3
• 极化表面积: 86.71 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: -1.77
• LOG S: -1.62
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3