5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 556795
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H19N3O3/c19-13-10(5-16-15(21)17-13)14(20)18-6-11-8-1-2-9(4-3-8)12(11)7-18/h5,8-9,11-12H,1-4,6-7H2,(H2,16,17,19,21)/t8-,9+,11-,12+
• InChIKey: BVZCVYSPKVZYQB-SKWLPYGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.043684058
• LogD (pH = 7.4): 0.0325247
• Log P: 0.043828443
• 摩尔折射率: 74.8382 cm^3
• 极化性: 28.895826 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.99
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 1