2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 414807
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: Cc1oc(c(c1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C23H25N3O2/c1-14-9-20(15(2)28-14)21-11-22(27)25-23(24-21)18-6-3-16(4-7-18)12-26-13-17-5-8-19(26)10-17/h3-4,6-7,9,11,17,19H,5,8,10,12-13H2,1-2H3,(H,24,25,27)/t17-,19-/m0/s1
• InChIKey: SMUUPXHKPHDDMR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]phenyl}-6-(2,5-dimethylfuran-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]phenyl}-6-(2,5-dimethyl-3-furyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.903259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43542364
• LogD (pH = 7.4): 0.9086012
• Log P: 2.1377459
• 摩尔折射率: 111.611 cm^3
• 极化性: 41.656696 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.98
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4