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

• ChemBase编号: 858321
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H28N4O2/c25-16-19-15-23(14-18(19)13-22-8-10-26-11-9-22)12-17-2-4-20(5-3-17)24-7-1-6-21-24/h1-7,18-19,25H,8-16H2/t18-,19-/m1/s1
• InChIKey: BFZYBUBSJUTPFS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[4-(1H-pyrazol-1-yl)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): -3.2602258
• LogD (pH = 7.4): -1.2852895
• Log P: 0.8362065
• 摩尔折射率: 103.9077 cm^3
• 极化性: 40.56939 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: 0.21
• LOG S: -0.97
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6