(3S,4R)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 729089
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1(c(ncs1)C)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1scnc1C
• InChI: InChI=1S/C18H25N3S/c1-13-5-7-15(8-6-13)16-9-21(10-17(16)20(3)4)11-18-14(2)19-12-22-18/h5-8,12,16-17H,9-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: DFHJOBUKDXHHBZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7123445
• LogD (pH = 7.4): 0.7241874
• Log P: 2.9306402
• 摩尔折射率: 94.323 cm^3
• 极化性: 36.36172 Å^3
• 极化表面积: 19.37 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: 2.11
• LOG S: -2.29
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4