(2S,4S)-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 353392
• 分子式: C23H30FN3OS
• 平均质量: 415.5672032
• 单一同位素质量: 415.20936182
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(ccc1)C
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C23H30FN3OS/c1-17-5-4-6-18(13-17)15-27-16-21(29-20-9-7-19(24)8-10-20)14-22(27)23(28)25-11-12-26(2)3/h4-10,13,21-22H,11-12,14-16H2,1-3H3,(H,25,28)/t21-,22-/m0/s1
• InChIKey: XWBOYVNADMASHB-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)thio]-1-(3-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.982594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2873819
• LogD (pH = 7.4): 2.1683855
• Log P: 3.7887137
• 摩尔折射率: 120.0161 cm^3
• 极化性: 46.32656 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -3.66
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7