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

• ChemBase编号: 452425
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1nc(c(c1C)C(=O)C)C)O
• InChI: InChI=1S/C18H27N3O4/c1-11-17(13(3)22)12(2)21(19-11)10-16(24)20-7-5-18(6-8-20)14(23)9-15(18)25-4/h14-15,23H,5-10H2,1-4H3/t14-,15+/m1/s1
• InChIKey: VXWNSVWPULPBGF-CABCVRRESA-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,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: 1-(1-{2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.591855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0654593
• LogD (pH = 7.4): -1.0649434
• Log P: -1.0649368
• 摩尔折射率: 104.5087 cm^3
• 极化性: 35.783688 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.38
• LOG S: -2.07
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4