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

• ChemBase编号: 859795
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CN1[C@H]3C[C@@H](C[C@@H]1CC3)O)CCCN(C2)Cc1cc(O)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nn2c(c1)CN(CCC2)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N4O2/c27-21-4-1-3-16(9-21)13-24-7-2-8-26-20(15-24)10-17(23-26)14-25-18-5-6-19(25)12-22(28)11-18/h1,3-4,9-10,18-19,22,27-28H,2,5-8,11-15H2/t18-,19+,22+
• InChIKey: NJRLINGSNRCTEU-NGRWLJPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({5-[(3-hydroxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[5-(3-hydroxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 9.425063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8947672
• LogD (pH = 7.4): 0.9186322
• Log P: 1.2769523
• 摩尔折射率: 121.4977 cm^3
• 极化性: 42.67111 Å^3
• 极化表面积: 64.76 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: 2
• Log P: -0.09
• LOG S: -0.32
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 4