N-(2-methoxyethyl)-5-oxo-1-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 556872
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C1(C(=O)N(Cc2cscc2)CCOC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: COCCN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C19H23N3O3S/c1-25-7-6-21(12-16-4-8-26-14-16)19(24)17-9-18(23)22(13-17)11-15-3-2-5-20-10-15/h2-5,8,10,14,17H,6-7,9,11-13H2,1H3
• InChIKey: QQOIATFCCHHHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-oxo-1-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-oxo-1-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5-oxo-1-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55559415
• LogD (pH = 7.4): 0.6268589
• Log P: 0.62786853
• 摩尔折射率: 100.0737 cm^3
• 极化性: 38.49827 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.02
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8