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

• ChemBase编号: 359490
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1c(CN2[C@@H]3C[C@@H](C2)CC3)cccc1
• Canonical SMILES: O=c1cc(CCc2ccccc2)nc([nH]1)c1ccccc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C25H27N3O/c29-24-15-21(12-10-18-6-2-1-3-7-18)26-25(27-24)23-9-5-4-8-20(23)17-28-16-19-11-13-22(28)14-19/h1-9,15,19,22H,10-14,16-17H2,(H,26,27,29)/t19-,22-/m0/s1
• InChIKey: TVDRGPDBRNUAGJ-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.86512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0656719
• LogD (pH = 7.4): 2.4860513
• Log P: 3.6856809
• 摩尔折射率: 118.1542 cm^3
• 极化性: 44.831593 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6