(3S,4S)-1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 494007
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(C#CCCO)cc1)O)N1CCOCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c22-10-2-1-3-16-4-6-17(7-5-16)13-20-14-18(19(23)15-20)21-8-11-24-12-9-21/h4-7,18-19,22-23H,2,8-15H2/t18-,19-/m0/s1
• InChIKey: ZNVOYLJAHNIVKG-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8749312
• LogD (pH = 7.4): -0.112135515
• Log P: 0.96784925
• 摩尔折射率: 92.5608 cm^3
• 极化性: 36.683094 Å^3
• 极化表面积: 56.17 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: 0.96
• LOG S: -1.23
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6