1-[(1S,5R)-6-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 422936
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H20ClN5O2/c1-10-5-19-16-14(18)15(20-23(16)6-10)17(25)22-8-12-3-4-13(22)9-21(7-12)11(2)24/h5-6,12-13H,3-4,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MLANPARVNATDJE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0983813
• LogD (pH = 7.4): 1.0983815
• Log P: 1.0983815
• 摩尔折射率: 104.2621 cm^3
• 极化性: 35.349155 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.02
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1