N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 364651
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C(C1CC1)C1CC1)C)c1ccccc1
• Canonical SMILES: CN(C(C1CC1)C1CC1)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O4/c1-30(26(20-10-11-20)21-12-13-21)24(32)17-28(22-7-3-2-4-8-22)18-25(33)31(27(28)34)15-6-16-35-23-9-5-14-29-19-23/h2-5,7-9,14,19-21,26H,6,10-13,15-18H2,1H3
• InChIKey: CGZMYGOHCATXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2651455
• LogD (pH = 7.4): 2.3340316
• Log P: 2.335004
• 摩尔折射率: 131.0455 cm^3
• 极化性: 51.316193 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.35
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 11