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

• ChemBase编号: 441018
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C18H23N5O2/c1-3-6-22-14-5-4-13(17(22)24)10-21(11-14)18(25)15-8-20-23-9-12(2)7-19-16(15)23/h7-9,13-14H,3-6,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: ZIQDSNMPTNLSTB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.101383
• LogD (pH = 7.4): 1.1013865
• Log P: 1.1013865
• 摩尔折射率: 104.5039 cm^3
• 极化性: 35.19804 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.15
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3