(2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 782576
• 分子式: C24H32FN3OS
• 平均质量: 429.5937832
• 单一同位素质量: 429.22501188
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C24H32FN3OS/c1-17-5-6-18(2)19(13-17)15-28-16-22(30-21-9-7-20(25)8-10-21)14-23(28)24(29)26-11-12-27(3)4/h5-10,13,22-23H,11-12,14-16H2,1-4H3,(H,26,29)/t22-,23-/m0/s1
• InChIKey: MBPHUVIZWXAGDG-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(2,5-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylbenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.038376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0054804
• LogD (pH = 7.4): 2.5009432
• Log P: 4.302135
• 摩尔折射率: 125.0573 cm^3
• 极化性: 48.09127 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: 5.27
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7