1-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 552774
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H28N4O3/c25-17-1-2-23(19(27)21-17)13-18(26)22-3-5-24(6-4-22)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,14-16H,3-13H2,(H,21,25,27)
• InChIKey: NOKSWXZIPYDXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(adamantan-1-yl)piperazin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(1-adamantyl)-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.806322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7289758
• LogD (pH = 7.4): -1.0985953
• Log P: 0.095054984
• 摩尔折射率: 100.2331 cm^3
• 极化性: 38.869743 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3