2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 536765
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CC1OCCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-29(20-23-11-5-6-15-35-23)24(31)17-27(21-9-3-2-4-10-21)18-25(32)30(26(27)33)14-8-16-34-22-12-7-13-28-19-22/h2-4,7,9-10,12-13,19,23H,5-6,8,11,14-18,20H2,1H3
• InChIKey: WHQINWDOOSGZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.60711
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5073823
• LogD (pH = 7.4): 1.5762677
• Log P: 1.5772401
• 摩尔折射率: 130.347 cm^3
• 极化性: 50.90815 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.7
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10