2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one

• ChemBase编号: 677688
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]2[C@H]([C@@H]2CN(C)C)C1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-10-17(12(3)22)11(2)21(18-10)9-16(23)20-7-14-13(6-19(4)5)15(14)8-20/h13-15H,6-9H2,1-5H3/t13-,14-,15+
• InChIKey: NDXCCMKTQXLBKI-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
• 别名: 1-[1-(2-{(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-2-oxoethyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.3198595
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.118087
• LogD (pH = 7.4): -2.8481157
• Log P: -0.72743297
• 摩尔折射率: 101.0137 cm^3
• 极化性: 34.108665 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.95
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5