N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 679411
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC(C(=O)NC2(COC)CCCC2)C1)Cc1cnccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(6-2-3-7-18)20-17(23)15-9-16(22)21(12-15)11-14-5-4-8-19-10-14/h4-5,8,10,15H,2-3,6-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: NOKBSAMRBLPWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.805339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.105473414
• LogD (pH = 7.4): 0.17673816
• Log P: 0.17774795
• 摩尔折射率: 89.7614 cm^3
• 极化性: 35.038025 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6