(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 332803
• 分子式: C19H23FN2OS2
• 平均质量: 378.5271232
• 单一同位素质量: 378.12358359
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H23FN2OS2/c1-13-4-7-16(24-13)11-22-12-17(10-18(22)19(23)21(2)3)25-15-8-5-14(20)6-9-15/h4-9,17-18H,10-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZYPSPXOLQRRWMU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N,N-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N,N-dimethyl-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6088152
• LogD (pH = 7.4): 3.3682914
• Log P: 4.039066
• 摩尔折射率: 103.7987 cm^3
• 极化性: 39.77799 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5