N-ethyl-N-(oxan-4-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 503796
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N(CC2CCOCC2)CC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)CC1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-21(12-15-6-9-25-10-7-15)19(24)16-11-18(23)22(13-16)14-17-5-3-4-8-20-17/h3-5,8,15-16H,2,6-7,9-14H2,1H3
• InChIKey: SSHDBYQDZISXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-5-oxo-1-(2-pyridinylmethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.012308852
• LogD (pH = 7.4): 0.029768096
• Log P: 0.029995639
• 摩尔折射率: 94.8317 cm^3
• 极化性: 36.875515 Å^3
• 极化表面积: 62.74 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: 0
• Log P: -0.35
• LOG S: -1.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6