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

• ChemBase编号: 589157
• 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)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)CC1CCOCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-21(12-15-5-8-25-9-6-15)19(24)17-10-18(23)22(14-17)13-16-4-3-7-20-11-16/h3-4,7,11,15,17H,2,5-6,8-10,12-14H2,1H3
• InChIKey: MIGOQGPOOFHBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxan-4-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(oxan-4-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-5-oxo-1-(3-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): -0.12375109
• LogD (pH = 7.4): -0.052485906
• Log P: -0.05147625
• 摩尔折射率: 95.3539 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: -0.35
• LOG S: -1.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6