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

• ChemBase编号: 601777
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O4/c1-10(20)18-6-11-2-3-12(8-18)19(7-11)14(22)9-17-5-4-13(21)16-15(17)23/h4-5,11-12H,2-3,6-9H2,1H3,(H,16,21,23)/t11-,12+/m0/s1
• InChIKey: BMXMQHHIQDTBGY-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8691465
• LogD (pH = 7.4): -1.8710495
• Log P: -1.869122
• 摩尔折射率: 80.7089 cm^3
• 极化性: 30.898651 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.76
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 2