[(3R,4S)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 794585
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-17-18(15-25(22-17)21-5-3-2-4-6-21)11-24-13-19(20(14-24)16-26)12-23-7-9-27-10-8-23/h2-6,15,19-20,26H,7-14,16H2,1H3/t19-,20-/m1/s1
• InChIKey: IOVBSJPBKOWOGR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)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): -2.8969634
• LogD (pH = 7.4): -0.6658745
• Log P: 0.9675767
• 摩尔折射率: 108.4992 cm^3
• 极化性: 42.332745 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: 0.67
• LOG S: -1.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6