5-{2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 634810
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H23FN4O3/c22-15-3-1-12(2-4-15)16-11-26(18-13-5-7-25(8-6-13)19(16)18)17(27)9-14-10-23-21(29)24-20(14)28/h1-4,10,13,16,18-19H,5-9,11H2,(H2,23,24,28,29)/t16-,18+,19+/m0/s1
• InChIKey: LHMPFWQCRQFSTQ-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2427971
• LogD (pH = 7.4): -0.47094375
• Log P: 0.23989744
• 摩尔折射率: 103.4731 cm^3
• 极化性: 39.678432 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.94
• LOG S: -3.76
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3