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

• ChemBase编号: 654674
• 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(cc(n2nccc2)cc1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-15-11-17(23-6-2-5-20-23)4-3-16(15)12-21-13-18(19(24)14-21)22-7-9-25-10-8-22/h2-6,11,18-19,24H,7-10,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: PRINCLUMIRCWGB-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5762235
• LogD (pH = 7.4): 0.06942104
• Log P: 1.5719337
• 摩尔折射率: 98.7609 cm^3
• 极化性: 38.647987 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4