4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 416370
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ccncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c1-12-8-20(9-13(2)23-12)17(22)15-7-16(21)19(11-15)10-14-3-5-18-6-4-14/h3-6,12-13,15H,7-11H2,1-2H3/t12-,13+,15?
• InChIKey: IKXAQPNAHFUBAJ-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32502553
• LogD (pH = 7.4): -0.21704106
• Log P: -0.21542145
• 摩尔折射率: 85.2239 cm^3
• 极化性: 33.202095 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.6
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3