1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 598252
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-11-16(22-12(2)19-11)8-17(21)20-9-14(15(18)10-20)13-6-4-3-5-7-13/h3-7,14-15H,8-10,18H2,1-2H3/t14-,15+/m1/s1
• InChIKey: XRVBMQDHIZHVIL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (3R*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 摩尔折射率: 88.0337 cm^3
• 极化性: 34.266647 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8422914
• LogD (pH = 7.4): -0.5193877
• Log P: 1.0614163

Provided by Chembridge

• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.04