N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 624548
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNS(=O)(=O)C)CCC1
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)17-6-11-5-12-9-19(3-2-4-20(12)18-11)10-15-13-7-16-8-14(13)15/h5,13-17H,2-4,6-10H2,1H3/t13-,14+,15+
• InChIKey: RWFJQGHNBMOQJP-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.152882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.7514424
• LogD (pH = 7.4): -5.792738
• Log P: -2.7048223
• 摩尔折射率: 100.1874 cm^3
• 极化性: 35.357952 Å^3
• 极化表面积: 79.26 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: -1.5
• LOG S: -0.7
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4