(2S,4S)-N-ethyl-4-(4-fluorobenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 722102
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(cc2)F)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2S/c1-2-21-19(25)17-9-16(11-23(17)10-13-7-8-26-12-13)22-18(24)14-3-5-15(20)6-4-14/h3-8,12,16-17H,2,9-11H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: NBGWAYFAPQHYNA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(4-fluorobenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(4-fluorobenzamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-fluorobenzoyl)amino]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1022973
• LogD (pH = 7.4): 2.0760665
• Log P: 2.1255066
• 摩尔折射率: 99.851 cm^3
• 极化性: 37.846874 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6