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

• ChemBase编号: 762997
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1)C(C)(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15-11-23(12-16(2)26-15)19(25)14-22-8-6-17(7-9-22)18-10-21-24(13-18)20(3,4)5/h6,10,13,15-16H,7-9,11-12,14H2,1-5H3/t15-,16+
• InChIKey: ALQYUDZZLRMRNB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: (2R*,6S*)-4-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30467695
• LogD (pH = 7.4): 1.4796445
• Log P: 1.5652821
• 摩尔折射率: 115.791 cm^3
• 极化性: 40.1632 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4