3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide

• ChemBase编号: 320650
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCCOc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCOc1cccnc1
• InChI: InChI=1S/C19H23N3O3S/c23-17(21-10-11-25-15-3-1-9-20-14-15)5-7-19(8-6-18(24)22-19)13-16-4-2-12-26-16/h1-4,9,12,14H,5-8,10-11,13H2,(H,21,23)(H,22,24)
• InChIKey: WTZRTAFUYWAOHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• 别名: 3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.8209915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1074275
• LogD (pH = 7.4): 1.1757463
• Log P: 1.17671
• 摩尔折射率: 98.8388 cm^3
• 极化性: 38.49089 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.15
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9