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

• ChemBase编号: 770614
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N(CCC2CCOCC2)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-21(8-4-15-5-9-25-10-6-15)19(24)17-11-18(23)22(14-17)13-16-3-2-7-20-12-16/h2-3,7,12,15,17H,4-6,8-11,13-14H2,1H3
• InChIKey: COGSCXIQXUHLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11394371
• LogD (pH = 7.4): -0.04267892
• Log P: -0.041669272
• 摩尔折射率: 95.2833 cm^3
• 极化性: 36.87468 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: -0.68
• LOG S: -1.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6