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

• ChemBase编号: 353845
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H30N4O2/c26-17-21-16-24(15-20(21)14-23-8-10-27-11-9-23)12-18-2-4-19(5-3-18)13-25-7-1-6-22-25/h1-7,20-21,26H,8-17H2/t20-,21-/m1/s1
• InChIKey: OVLQXPVMPOFXHD-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1611814
• LogD (pH = 7.4): -1.147818
• Log P: 0.90272117
• 摩尔折射率: 119.062 cm^3
• 极化性: 41.65048 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: -0.12
• LOG S: -0.79
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7