2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 584817
• 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)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-16(2)11-19(9-8-17(16,3)23)14(21)10-20-15(22)12-6-4-5-7-13(12)18-20/h4-7,18,23H,8-11H2,1-3H3/t17-/m0/s1
• InChIKey: TWOLHIGEDFMRMM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• 别名: 2-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5150894
• LogD (pH = 7.4): 1.5142689
• Log P: 1.5152236
• 摩尔折射率: 88.4777 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.85
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 2