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

• ChemBase编号: 654065
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(CC(=O)N2CCC3([C@@H](C[C@@H]3OCCO)O)CC2)c([nH]nc1C)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C17H27N3O4/c1-11-13(12(2)19-18-11)9-16(23)20-5-3-17(4-6-20)14(22)10-15(17)24-8-7-21/h14-15,21-22H,3-10H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: VPOGYDDKPDOYKK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4421835
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.279676
• LogD (pH = 7.4): -1.2766364
• Log P: -1.2765974
• 摩尔折射率: 90.4052 cm^3
• 极化性: 34.50436 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.56
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5