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

• ChemBase编号: 736985
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H21N3O3/c1-11-9-18(8-7-16(11,2)22)14(20)10-19-15(21)12-5-3-4-6-13(12)17-19/h3-6,11,17,22H,7-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: SKLMJPZIVHCHMW-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.049435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0227377
• LogD (pH = 7.4): 1.0219173
• Log P: 1.0228721
• 摩尔折射率: 84.1348 cm^3
• 极化性: 31.275024 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: 1.02
• LOG S: -2.28
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 2