3-{1-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 684348
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C1(C(=O)N2CCC(N3C(=O)OCC3)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H24N4O4/c24-17-11-15(13-22(17)12-14-1-5-20-6-2-14)18(25)21-7-3-16(4-8-21)23-9-10-27-19(23)26/h1-2,5-6,15-16H,3-4,7-13H2
• InChIKey: NGVWVJJFYRQURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-(1-{[5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-4-piperidinyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2382084
• LogD (pH = 7.4): -1.130224
• Log P: -1.1286044
• 摩尔折射率: 96.6887 cm^3
• 极化性: 37.416916 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -1.11
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4