(1R,5S)-6-({5-[(dimethyl-1,2-oxazol-4-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: 590229
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CN2[C@@H]3C[C@H](C2)CCC3)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C21H31N5O/c1-15-21(16(2)27-23-15)14-24-7-4-8-26-20(13-24)10-18(22-26)12-25-11-17-5-3-6-19(25)9-17/h10,17,19H,3-9,11-14H2,1-2H3/t17-,19+/m1/s1
• InChIKey: DFVHYCLSTBINBJ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({5-[(dimethyl-1,2-oxazol-4-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-[(dimethyl-1,2-oxazol-4-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-[(3,5-dimethyl-4-isoxazolyl)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): -2.076838
• LogD (pH = 7.4): 0.831573
• Log P: 1.8398991
• 摩尔折射率: 119.2475 cm^3
• 极化性: 40.955544 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.98
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4