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

• ChemBase编号: 443798
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: N1(C(=O)[C@H]2N(c3nc(ncc3)N)C[C@@H]1C2)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)c1ccnc(n1)N)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-29-19-8-7-15(14-5-3-2-4-6-14)11-17(19)27-16-12-18(21(27)28)26(13-16)20-9-10-24-22(23)25-20/h2-11,16,18H,12-13H2,1H3,(H2,23,24,25)/t16-,18-/m0/s1
• InChIKey: OBGMKGJPKOMRAC-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5797244
• LogD (pH = 7.4): 2.655937
• Log P: 2.8566356
• 摩尔折射率: 111.5309 cm^3
• 极化性: 42.81364 Å^3
• 极化表面积: 84.58 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: 2.4
• LOG S: -4.07
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4