(3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 688589
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H23N3O3S/c23-18(24)17-13-21(12-16(17)14-4-2-1-3-5-14)11-15-10-20-19(26-15)22-6-8-25-9-7-22/h1-5,10,16-17H,6-9,11-13H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LDZWBURYYCCMJI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5098348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17026843
• LogD (pH = 7.4): -0.170887
• Log P: -0.1678739
• 摩尔折射率: 100.7631 cm^3
• 极化性: 38.547752 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.5
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5