N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 451333
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)NCC2(COCC)CCC2)C1)Cc1ncccc1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-14-19(7-5-8-19)13-21-18(24)15-10-17(23)22(11-15)12-16-6-3-4-9-20-16/h3-4,6,9,15H,2,5,7-8,10-14H2,1H3,(H,21,24)
• InChIKey: WJWBXNGJAAHOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.485574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33234847
• LogD (pH = 7.4): 0.34980732
• Log P: 0.35003486
• 摩尔折射率: 94.1085 cm^3
• 极化性: 36.875515 Å^3
• 极化表面积: 71.53 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: 1
• Log P: -0.15
• LOG S: -1.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8