2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 821247
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H](N2CCC(CC2)O)[C@H](C1)O
• Canonical SMILES: OC1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H28N4O4/c1-11-18(13(3)23)12(2)22(19-11)10-17(26)21-8-15(16(25)9-21)20-6-4-14(24)5-7-20/h14-16,24-25H,4-10H2,1-3H3/t15-,16-/m0/s1
• InChIKey: RBCDKZRRLWUCPT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3S*,4S*)-3-hydroxy-4-(4-hydroxy-1-piperidinyl)-1-pyrrolidinyl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.098606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.541628
• LogD (pH = 7.4): -2.1533613
• Log P: -1.997311
• 摩尔折射率: 108.2127 cm^3
• 极化性: 37.2434 Å^3
• 极化表面积: 98.9 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: 6
• 质子供体: 2
• Log P: -1.3
• LOG S: -2.06
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 4