(1R,5R)-N-(2,3-dichlorophenyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 599960
• 分子式: C17H23Cl2N3O2
• 平均质量: 372.28942
• 单一同位素质量: 371.11673235
• SMILES: N1(C(=O)Nc2c(c(Cl)ccc2)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H23Cl2N3O2/c1-24-8-7-21-9-12-5-6-13(21)11-22(10-12)17(23)20-15-4-2-3-14(18)16(15)19/h2-4,12-13H,5-11H2,1H3,(H,20,23)/t12-,13-/m1/s1
• InChIKey: PKZKZWKNPKOMAN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(2,3-dichlorophenyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(2,3-dichlorophenyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2,3-dichlorophenyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.931828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15180151
• LogD (pH = 7.4): 1.9210593
• Log P: 2.9030824
• 摩尔折射率: 97.9157 cm^3
• 极化性: 37.507614 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4