(3S,4S)-4-(morpholin-4-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 598494
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H26N4O2/c24-19-15-21(14-18(19)22-8-10-25-11-9-22)12-16-4-1-2-5-17(16)13-23-7-3-6-20-23/h1-7,18-19,24H,8-15H2/t18-,19-/m0/s1
• InChIKey: WHIABFFQPYHZGE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8702711
• LogD (pH = 7.4): -0.14633398
• Log P: 1.1250271
• 摩尔折射率: 108.874 cm^3
• 极化性: 37.966805 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -0.74
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5