(3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 793552
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C16H19N3OS/c1-10-15(21-11(2)18-10)16(20)19-8-13(14(17)9-19)12-6-4-3-5-7-12/h3-7,13-14H,8-9,17H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YFMCJNIYJYBWEZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8205674
• LogD (pH = 7.4): -0.49917528
• Log P: 1.0812509
• 摩尔折射率: 83.9823 cm^3
• 极化性: 32.230965 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.08
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2