2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide

• ChemBase编号: 496809
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN2[C@@H]3C[C@H](C2)CCC3)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C17H29N5O2S/c1-19(2)25(23,24)21-7-4-8-22-17(13-21)10-15(18-22)12-20-11-14-5-3-6-16(20)9-14/h10,14,16H,3-9,11-13H2,1-2H3/t14-,16+/m1/s1
• InChIKey: ZNFXIEYKZTXYNS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• IUPAC传统名: 2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-ylmethyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5552924
• LogD (pH = 7.4): -0.78209955
• Log P: 0.1331799
• 摩尔折射率: 109.892 cm^3
• 极化性: 39.106956 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: -1.7
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2