(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 760679
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3OS2/c1-12-5-7-13(8-6-12)14-9-21(10-16(14)20(2)3)17(22)15-11-24-18(19-15)23-4/h5-8,11,14,16H,9-10H2,1-4H3/t14-,16+/m0/s1
• InChIKey: APBJQGAKEHYLHA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.811829
• LogD (pH = 7.4): 2.5551999
• Log P: 3.7217438
• 摩尔折射率: 102.1367 cm^3
• 极化性: 39.07117 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4