(1R,5R)-3-methanesulfonyl-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 358139
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-19-6-5-14-13(10-19)15(18-17-14)16(22)21-8-11-3-4-12(21)9-20(7-11)25(2,23)24/h11-12H,3-10H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: KOHPRZXBHMVINC-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5-methyl-3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.881231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8021722
• LogD (pH = 7.4): -1.3945427
• Log P: -1.2270036
• 摩尔折射率: 95.8291 cm^3
• 极化性: 36.734695 Å^3
• 极化表面积: 89.61 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: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.81
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1