1-methyl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 552920
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O3/c1-3-6-19-7-11-4-5-12(19)9-20(8-11)15(22)13-10-18(2)16(23)17-14(13)21/h10-12H,3-9H2,1-2H3,(H,17,21,23)/t11-,12-/m1/s1
• InChIKey: ISOHFSLZJAISKH-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.725036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3456192
• LogD (pH = 7.4): -1.8011937
• Log P: -0.75703377
• 摩尔折射率: 85.7 cm^3
• 极化性: 32.970894 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: -0.33
• LOG S: -2.56
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3