6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 778009
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)C23CC4CC(C3)CC(C2)C4)n(c(=O)n1C)C
• InChI: InChI=1S/C21H30N4O3/c1-22-17(10-18(26)23(2)20(22)28)19(27)24-3-5-25(6-4-24)21-11-14-7-15(12-21)9-16(8-14)13-21/h10,14-16H,3-9,11-13H2,1-2H3
• InChIKey: GTZYYMDUOVJLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 极化性: 40.704693 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3378782
• LogD (pH = 7.4): -0.6928959
• Log P: 0.79862314
• 摩尔折射率: 106.3505 cm^3

Provided by Chembridge

• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96