3-methyl-5-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 670156
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)6-7-22-10-14-4-5-16(22)12-23(11-14)17(24)8-15-9-20-19(26)21(3)18(15)25/h6,9,14,16H,4-5,7-8,10-12H2,1-3H3,(H,20,26)/t14-,16-/m1/s1
• InChIKey: PUGNPZJNMLTTAW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.5622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6064117
• LogD (pH = 7.4): -0.864241
• Log P: 0.30712378
• 摩尔折射率: 100.0948 cm^3
• 极化性: 38.2284 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4