3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 732929
• 分子式: C31H39N3O4
• 平均质量: 517.65906
• 单一同位素质量: 517.29405674
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C31H39N3O4/c1-20-11-26(35)29(21(2)34(20)18-25-19-37-27-5-3-4-6-28(27)38-25)30(36)32-7-9-33(10-8-32)31-15-22-12-23(16-31)14-24(13-22)17-31/h3-6,11,22-25H,7-10,12-19H2,1-2H3
• InChIKey: FTXSRKLIRAQZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethylpyridin-4-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9254366
• LogD (pH = 7.4): 2.6990294
• Log P: 3.6017442
• 摩尔折射率: 148.6227 cm^3
• 极化性: 56.812572 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.19
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4