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

• ChemBase编号: 732609
• 分子式: C19H33ClN4O2
• 平均质量: 384.94392
• 单一同位素质量: 384.229204
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C19H33ClN4O2/c1-5-18-17(19(20)22(4)21-18)11-24-9-15(16(10-24)12-25)8-23-6-13(2)26-14(3)7-23/h13-16,25H,5-12H2,1-4H3/t13-,14+,15-,16-/m1/s1
• InChIKey: GBQDNWQIVRYXPX-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-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-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-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

• 极化性: 41.264053 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
• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6456249
• LogD (pH = 7.4): -0.088989295
• Log P: 1.1623595
• 摩尔折射率: 117.3113 cm^3

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.97