6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 520547
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H24N4O4/c1-29-16-5-3-2-4-13(16)14-11-25(18-12-6-8-24(9-7-12)19(14)18)20(27)15-10-17(26)23-21(28)22-15/h2-5,10,12,14,18-19H,6-9,11H2,1H3,(H2,22,23,26,28)/t14-,18-,19-/m1/s1
• InChIKey: BUBULEHBLDUMQW-NIKGAXFTSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.877152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.280501
• LogD (pH = 7.4): -0.53177905
• Log P: -0.17690665
• 摩尔折射率: 106.4017 cm^3
• 极化性: 40.66609 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.8
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3