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

• ChemBase编号: 574030
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-15-19-14-24(13-18(19)12-23-6-8-26-9-7-23)11-17-10-21-22-20(17)16-4-2-1-3-5-16/h1-5,10,18-19,25H,6-9,11-15H2,(H,21,22)/t18-,19-/m1/s1
• InChIKey: HOBCLNZETNXDDK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4285345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9378812
• LogD (pH = 7.4): -0.947926
• Log P: 1.0876477
• 摩尔折射率: 103.9976 cm^3
• 极化性: 41.258133 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 0.32
• LOG S: -1.06
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6