(1R,5S)-3-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 683524
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: C1(=O)[C@H]2CN(Cc3cnc(nc3)c3ccc(cc3)Cl)C[C@@H](N1)CC2
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H19ClN4O/c19-15-4-1-13(2-5-15)17-20-7-12(8-21-17)9-23-10-14-3-6-16(11-23)22-18(14)24/h1-2,4-5,7-8,14,16H,3,6,9-11H2,(H,22,24)/t14-,16+/m1/s1
• InChIKey: KJZKHTOROLQARY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.943913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09899791
• LogD (pH = 7.4): 1.6822627
• Log P: 2.4290311
• 摩尔折射率: 104.1289 cm^3
• 极化性: 36.686302 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3