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

• ChemBase编号: 750357
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O3/c1-12-6-22(18(25)19-17(12)24)11-16(23)21-9-14-4-5-15(10-21)20(8-14)7-13-2-3-13/h6,13-15H,2-5,7-11H2,1H3,(H,19,24,25)/t14-,15-/m1/s1
• InChIKey: SWPGRMIMHPLDGO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.065823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2102993
• LogD (pH = 7.4): -1.7239802
• Log P: -0.2795874
• 摩尔折射率: 92.7368 cm^3
• 极化性: 35.919895 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: 0.81
• LOG S: -2.42
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4