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

• ChemBase编号: 599932
• 分子式: C14H16Cl2N2O
• 平均质量: 299.19564
• 单一同位素质量: 298.0639685
• SMILES: C1(=O)[C@H]2CN(Cc3c(c(Cl)ccc3)Cl)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C14H16Cl2N2O/c15-12-3-1-2-9(13(12)16)6-18-7-10-4-5-11(8-18)17-14(10)19/h1-3,10-11H,4-8H2,(H,17,19)/t10-,11+/m1/s1
• InChIKey: WTPNXWMYXRGUJR-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.745664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.30481005
• LogD (pH = 7.4): 2.051033
• Log P: 2.6567256
• 摩尔折射率: 76.8583 cm^3
• 极化性: 30.129778 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2