(3S,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 569129
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(cc1)c1ccccc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c22-18-14-20(13-17(18)21-8-10-23-11-9-21)12-16-6-7-19(24-16)15-4-2-1-3-5-15/h1-7,17-18,22H,8-14H2/t17-,18-/m0/s1
• InChIKey: VHCMCVCEYUNLQS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-morpholin-4-yl-1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59602004
• LogD (pH = 7.4): 1.0591084
• Log P: 2.5295067
• 摩尔折射率: 97.1682 cm^3
• 极化性: 39.420338 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.93
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4