1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-one

• ChemBase编号: 740682
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CN2CC=C(c3cn(nc3)CC(O)CC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCC(Cn1ncc(c1)C1=CCN(CC1)CC(=O)N1C[C@H](C)O[C@@H](C1)C)O
• InChI: InChI=1S/C20H32N4O3/c1-4-19(25)13-24-12-18(9-21-24)17-5-7-22(8-6-17)14-20(26)23-10-15(2)27-16(3)11-23/h5,9,12,15-16,19,25H,4,6-8,10-11,13-14H2,1-3H3/t15-,16+,19?
• InChIKey: LCBQSGBDRADZMI-MCPYQZEQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{4-[1-(2-hydroxybutyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{4-[1-(2-hydroxybutyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}ethanone
• 别名: 1-[4-(1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.739234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5019137
• LogD (pH = 7.4): 0.6743705
• Log P: 0.76031786
• 摩尔折射率: 117.2205 cm^3
• 极化性: 40.793606 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6