(1R,5S)-6-({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 668609
• 分子式: C21H28FN5
• 平均质量: 369.4789232
• 单一同位素质量: 369.23287414
• SMILES: c12n(nc(c1)CN1[C@@H]3C[C@H](C1)CCC3)CCCN(C2)Cc1ncccc1F
• Canonical SMILES: Fc1cccnc1CN1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H28FN5/c22-20-6-2-7-23-21(20)15-25-8-3-9-27-19(14-25)11-17(24-27)13-26-12-16-4-1-5-18(26)10-16/h2,6-7,11,16,18H,1,3-5,8-10,12-15H2/t16-,18+/m1/s1
• InChIKey: NGSFKVQQCDODJK-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({5-[(3-fluoropyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-5-[(3-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.569244
• LogD (pH = 7.4): 1.1757789
• Log P: 2.1509235
• 摩尔折射率: 115.6016 cm^3
• 极化性: 40.20239 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.78
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4