2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 360954
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(CC(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)c([nH]nc1C)C
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C17H27N3O3/c1-11-13(12(2)19-18-11)9-15(22)20-7-5-17(6-8-20)14(21)10-16(17,3)23-4/h14,21H,5-10H2,1-4H3,(H,18,19)/t14-,16+/m1/s1
• InChIKey: BMSFDTBRCCZLCM-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.531904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30899724
• LogD (pH = 7.4): -0.30595767
• Log P: -0.30591875
• 摩尔折射率: 88.7511 cm^3
• 极化性: 33.849525 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.2
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3