[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 509206
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H32N4O2/c1-4-22-9-16(5-19-22)8-21-11-17(18(12-21)13-23)10-20-6-14(2)24-15(3)7-20/h5,9,14-15,17-18,23H,4,6-8,10-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: GDCKANOCMNAYIC-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7785637
• LogD (pH = 7.4): -1.1554215
• Log P: 0.36820605
• 摩尔折射率: 108.0356 cm^3
• 极化性: 37.58322 Å^3
• 极化表面积: 53.76 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: -0.22
• LOG S: -0.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6