(1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 614481
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: [C@@H]12[C@@H]([C@H]1CN1Cc3n(nc(c3)C)CC1)CN(C(=O)c1c(onc1C)C)C2
• Canonical SMILES: Cc1cc2n(n1)CCN(C2)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-11-6-14-7-22(4-5-24(14)20-11)8-15-16-9-23(10-17(15)16)19(25)18-12(2)21-26-13(18)3/h6,15-17H,4-5,7-10H2,1-3H3/t15-,16-,17+
• InChIKey: LVDKHTUWNYQWKI-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6R)-3-(dimethyl-1,2-oxazole-4-carbonyl)-6-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: 5-({(1R*,5S*,6r)-3-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.937018
• LogD (pH = 7.4): -0.39132923
• Log P: -0.13661605
• 摩尔折射率: 110.3371 cm^3
• 极化性: 36.71159 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.47
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3