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

• ChemBase编号: 850907
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H26N2OS/c1-15-9-11-16(12-10-15)18-13-23(14-19(18)22(2)3)21(24)17-7-5-6-8-20(17)25-4/h5-12,18-19H,13-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: YKGKGNOHXPBZHK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0829073
• LogD (pH = 7.4): 2.826271
• Log P: 3.9928508
• 摩尔折射率: 107.827 cm^3
• 极化性: 41.277122 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4