[(3R,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 543029
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C=CCn1nc(c(c1C)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H36N4O2/c1-6-7-25-18(5)21(17(4)22-25)13-24-11-19(20(12-24)14-26)10-23-8-15(2)27-16(3)9-23/h6,15-16,19-20,26H,1,7-14H2,2-5H3/t15-,16+,19-,20-/m1/s1
• InChIKey: RFDQXKHEHBDAKR-WOUAJJJCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[(2R*,6S*)-2,6-dimethylmorpholin-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): -3.4060066
• LogD (pH = 7.4): -0.8291086
• Log P: 1.0735794
• 摩尔折射率: 122.1909 cm^3
• 极化性: 42.78655 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7