5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

• ChemBase编号: 792912
• 分子式: C16H14Cl2N4O2
• 平均质量: 365.21396
• 单一同位素质量: 364.04938107
• SMILES: N1(C(=O)c2c(nc(nc2)c2cc(cc(c2)Cl)Cl)O)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1ncc(c(n1)O)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H14Cl2N4O2/c17-9-1-8(2-10(18)3-9)14-20-6-13(15(23)21-14)16(24)22-7-11-4-12(22)5-19-11/h1-3,6,11-12,19H,4-5,7H2,(H,20,21,23)/t11-,12-/m0/s1
• InChIKey: BMWGKEUUQWLYCL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol
• 别名: 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(3,5-dichlorophenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.189791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06470649
• LogD (pH = 7.4): 1.1315341
• Log P: 2.8235884
• 摩尔折射率: 101.9014 cm^3
• 极化性: 35.35263 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2