3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 843691
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(C23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C23H33N3O2/c1-15(2)20-4-3-19(21(27)24-20)22(28)25-5-7-26(8-6-25)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-4,15-18H,5-14H2,1-2H3,(H,24,27)
• InChIKey: PQWGBGAOLFCQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-6-isopropyl-1H-pyridin-2-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.701376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89902204
• LogD (pH = 7.4): 0.7195912
• Log P: 2.1660748
• 摩尔折射率: 112.2168 cm^3
• 极化性: 42.90664 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3