(1S,5R)-3-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 858734
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H25N5O3/c1-12-8-17-20-16(9-13(2)24(17)21-12)19(26)22-10-14-4-5-15(11-22)23(18(14)25)6-7-27-3/h8-9,14-15H,4-7,10-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: IZGOXDUAIZMJNQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37825224
• LogD (pH = 7.4): 0.37843874
• Log P: 0.3784411
• 摩尔折射率: 110.6028 cm^3
• 极化性: 37.677155 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.87
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4