3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 340008
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H27N3O2/c1-10(2)16(21)9-19(8-11(16)3)15(20)7-6-14-12(4)13(5)17-18-14/h10-11,21H,6-9H2,1-5H3,(H,17,18)/t11-,16-/m1/s1
• InChIKey: KPQWPAJHCOURMR-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.944866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4923111
• LogD (pH = 7.4): 1.4925472
• Log P: 1.4925503
• 摩尔折射率: 83.9458 cm^3
• 极化性: 32.024506 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.83
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4