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

• ChemBase编号: 453891
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c23-18(24)17-13-21(12-16(17)14-6-2-1-3-7-14)11-15-10-20-19(25-15)22-8-4-5-9-22/h1-3,6-7,10,16-17H,4-5,8-9,11-13H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: GOAZYTAKKXIBDX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.59
• LOG S: -5.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 99.2296 cm^3
• 极化性: 37.833183 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.5130386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4539935
• LogD (pH = 7.4): 0.45345524
• Log P: 0.45640835