2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 706130
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-11(2)17(23)10-19(8-12(17)3)15(21)9-20-16(22)13-6-4-5-7-14(13)18-20/h4-7,11-12,18,23H,8-10H2,1-3H3/t12-,17-/m1/s1
• InChIKey: UFKQBELATRQDQR-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-{2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• 别名: 2-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.04939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8502733
• LogD (pH = 7.4): 1.8494526
• Log P: 1.8504076
• 摩尔折射率: 88.265 cm^3
• 极化性: 33.109177 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 3