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

• ChemBase编号: 595663
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: [C@@H]12[C@@H]([C@H]1CN1Cc3n(nc(c3)C)CCC1)CN(C(=O)c1c(C)cccc1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-15-6-3-4-7-18(15)22(27)25-13-20-19(21(20)14-25)12-24-8-5-9-26-17(11-24)10-16(2)23-26/h3-4,6-7,10,19-21H,5,8-9,11-14H2,1-2H3/t19-,20-,21+
• InChIKey: SHKJUTNOZJFIME-MZADTFQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-6-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6R)-6-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hexane
• 别名: 2-methyl-5-{[(1R*,5S*,6r)-3-(2-methylbenzoyl)-3-azabicyclo[3.1.0]hex-6-yl]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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.144516
• LogD (pH = 7.4): 0.6046925
• Log P: 1.7412882
• 摩尔折射率: 119.0605 cm^3
• 极化性: 40.76084 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3