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

• ChemBase编号: 851475
• 分子式: C30H45N3O3
• 平均质量: 495.6966
• 单一同位素质量: 495.34609232
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C30H45N3O3/c1-21-13-27(34)28(26(33(21)11-12-36-2)17-22-5-3-4-6-22)29(35)31-7-9-32(10-8-31)30-18-23-14-24(19-30)16-25(15-23)20-30/h13,22-25H,3-12,14-20H2,1-2H3
• InChIKey: LFPQZPXPQXHKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1833621
• LogD (pH = 7.4): 2.956955
• Log P: 3.8596697
• 摩尔折射率: 146.023 cm^3
• 极化性: 55.76215 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.25
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6