4-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 549835
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N2CC(OCC2)(CC)CC)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c1-3-19(4-2)14-21(9-10-25-19)18(24)16-11-17(23)22(13-16)12-15-5-7-20-8-6-15/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: LFVDUDPTVJFPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(2,2-diethyl-4-morpholinyl)carbonyl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5840209
• LogD (pH = 7.4): 0.6920054
• Log P: 0.693625
• 摩尔折射率: 94.4913 cm^3
• 极化性: 36.874428 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5