(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methoxypyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 652421
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: N1(C(=O)[C@H]2N(c3cc(ncn3)OC)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)c1ncnc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H22N4O3/c1-29-20-9-8-16(15-6-4-3-5-7-15)10-18(20)27-17-11-19(23(27)28)26(13-17)21-12-22(30-2)25-14-24-21/h3-10,12,14,17,19H,11,13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: HEWREZRFUMUVQY-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methoxypyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-(6-methoxypyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-(6-methoxy-4-pyrimidinyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.160908
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3900766
• LogD (pH = 7.4): 3.4428446
• Log P: 3.4435618
• 摩尔折射率: 113.6612 cm^3
• 极化性: 44.192356 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.77
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5