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

• ChemBase编号: 607335
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H28N6O/c1-25-8-6-19-18(14-25)20(24-23-19)21(28)27-12-16-4-5-17(27)13-26(11-16)10-15-3-2-7-22-9-15/h2-3,7,9,16-17H,4-6,8,10-14H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: VJJNRYYEOUKNND-DLBZAZTESA-N

名称和登记号

名称

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

• 质子供体: 1
• LogD (pH = 5.5): -3.0933464
• LogD (pH = 7.4): -0.015101654
• Log P: 0.5578639
• 摩尔折射率: 110.4126 cm^3
• 极化性: 41.555252 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.88364
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -1.11
• LOG S: -1.04
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5