(1R,5S)-3-[(8-chloroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 338202
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: C1(=O)[C@H]2CN(Cc3nc4c(Cl)cccc4cc3)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H18ClN3O/c18-15-3-1-2-11-4-6-13(19-16(11)15)9-21-8-12-5-7-14(10-21)20-17(12)22/h1-4,6,12,14H,5,7-10H2,(H,20,22)/t12-,14+/m1/s1
• InChIKey: AOSJJHXCHFNCSG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(8-chloroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(8-chloroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(8-chloroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.528334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3660364
• LogD (pH = 7.4): 1.974442
• Log P: 2.2918074
• 摩尔折射率: 85.4526 cm^3
• 极化性: 34.835613 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2