6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(thiomorpholine-4-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 844451
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCSCC1)CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H27N3O2S/c1-19-17-23(29)24(25(30)27-13-15-31-16-14-27)22(11-10-20-7-3-2-4-8-20)28(19)18-21-9-5-6-12-26-21/h2-9,12,17H,10-11,13-16,18H2,1H3
• InChIKey: WOXDBVPMPZINAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(thiomorpholine-4-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-3-(thiomorpholine-4-carbonyl)pyridin-4-one
• 别名: 6-methyl-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-3-(4-thiomorpholinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3215544
• LogD (pH = 7.4): 3.3387005
• Log P: 3.338924
• 摩尔折射率: 128.7528 cm^3
• 极化性: 48.26829 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.89
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6