(3R)-1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 722245
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12n(nc(c1)CN1C[C@@H](CC1)O)CCCN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N4O3/c26-19-4-7-24(15-19)13-17-11-18-14-23(5-1-6-25(18)22-17)12-16-2-3-20-21(10-16)28-9-8-27-20/h2-3,10-11,19,26H,1,4-9,12-15H2/t19-/m1/s1
• InChIKey: BUZDASGVSDUPNM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7076185
• LogD (pH = 7.4): 0.23076627
• Log P: 0.6695127
• 摩尔折射率: 118.7274 cm^3
• 极化性: 41.583843 Å^3
• 极化表面积: 62.99 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: 6
• 质子供体: 1
• Log P: -0.21
• LOG S: -0.82
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4