5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 637926
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N3O3/c1-9-12(16(22)19-17(23)18-9)6-15(21)20-7-13-10-2-3-11(5-4-10)14(13)8-20/h10-11,13-14H,2-8H2,1H3,(H2,18,19,22,23)/t10-,11+,13-,14+
• InChIKey: IFQGCPVIHVWARP-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-2-oxoethyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17851956
• LogD (pH = 7.4): 0.17729267
• Log P: 0.17853545
• 摩尔折射率: 85.2065 cm^3
• 极化性: 32.55744 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.53
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2