(1S,6R)-9-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 367142
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1[nH]nc2c1CN(C)CC2
• InChI: InChI=1S/C15H21N5O2/c1-19-5-4-12-11(8-19)14(18-17-12)15(22)20-9-2-3-10(20)7-16-13(21)6-9/h9-10H,2-8H2,1H3,(H,16,21)(H,17,18)/t9-,10+/m1/s1
• InChIKey: LGHXIEGKLNJRQH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.355195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.502719
• LogD (pH = 7.4): -1.153848
• Log P: -1.0079318
• 摩尔折射率: 82.1845 cm^3
• 极化性: 30.754633 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -1.08
• LOG S: -1.8
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1