(2S,4R)-1-[(3-fluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 502301
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: N1([C@H](C(=O)N(C)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccn1C
• InChI: InChI=1S/C18H23FN4OS/c1-21(2)17(24)16-10-15(25-18-20-7-8-22(18)3)12-23(16)11-13-5-4-6-14(19)9-13/h4-9,15-16H,10-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: FWAQMIZJSXOCME-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-fluorophenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-fluorophenyl)methyl]-N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-fluorobenzyl)-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64670986
• LogD (pH = 7.4): 2.1336212
• Log P: 2.26978
• 摩尔折射率: 99.1773 cm^3
• 极化性: 37.967674 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5