3-(1,2-oxazinan-2-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 764559
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCN2OCCCC2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccnc(c1)c1ccncc1)CCN1CCCCO1
• InChI: InChI=1S/C21H26N4O2/c26-21(7-13-25-11-1-2-14-27-25)24-12-6-19(16-24)18-5-10-23-20(15-18)17-3-8-22-9-4-17/h3-5,8-10,15,19H,1-2,6-7,11-14,16H2
• InChIKey: VKDDOIPPDMORAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(1,2-oxazinan-2-yl)propanoyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0252521
• LogD (pH = 7.4): 1.0662004
• Log P: 1.0667427
• 摩尔折射率: 103.4389 cm^3
• 极化性: 41.712654 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5