6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 842031
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C13H18N4O3/c1-16-8-2-3-9(16)7-17(5-4-8)12(19)10-6-11(18)15-13(20)14-10/h6,8-9H,2-5,7H2,1H3,(H2,14,15,18,20)/t8-,9+/m0/s1
• InChIKey: UFHBCVLBYUGILD-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.130978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.26929
• LogD (pH = 7.4): -2.6257334
• Log P: -1.779962
• 摩尔折射率: 72.6871 cm^3
• 极化性: 27.480562 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.76
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 1