2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 348596
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC)c1ccccc1)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H31N3O4/c1-2-28(19-22-12-8-16-33-22)23(30)17-26(20-9-4-3-5-10-20)18-24(31)29(25(26)32)15-13-21-11-6-7-14-27-21/h3-7,9-11,14,22H,2,8,12-13,15-19H2,1H3
• InChIKey: MXVSVYBLWLOAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-ethyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.784496
• LogD (pH = 7.4): 1.8278439
• Log P: 1.8284278
• 摩尔折射率: 123.8668 cm^3
• 极化性: 48.37549 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.01
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8