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

• ChemBase编号: 722611
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-7-4-18-17(13-23)19(22-21-18)20(26)25-11-14-2-3-16(25)12-24(10-14)15-5-8-27-9-6-15/h14-16H,2-13H2,1H3,(H,21,22)/t14-,16+/m0/s1
• InChIKey: KNNLSLMUYXHBSF-GOEBONIOSA-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-(oxan-4-yl)-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5-methyl-3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-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: 9.929832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7381954
• LogD (pH = 7.4): -1.7148353
• Log P: -0.32261103
• 摩尔折射率: 106.4324 cm^3
• 极化性: 40.204956 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2