(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 752083
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: N1([C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1cscc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1Cc1cscc1
• InChI: InChI=1S/C23H24N2O2S/c1-27-21-5-2-4-19(14-21)18-7-9-20(10-8-18)24-23(26)22-6-3-12-25(22)15-17-11-13-28-16-17/h2,4-5,7-11,13-14,16,22H,3,6,12,15H2,1H3,(H,24,26)/t22-/m0/s1
• InChIKey: NQKNLMFWUPSSRA-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-methoxybiphenyl-4-yl)-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.309555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8340626
• LogD (pH = 7.4): 4.4210167
• Log P: 4.714678
• 摩尔折射率: 114.9541 cm^3
• 极化性: 45.09469 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.59
• LOG S: -5.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6