(1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 552987
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3c(cc(cc3)Cl)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-13-9-15(20)4-6-17(13)26-12-18(23)21-10-14-3-5-16(11-21)22(19(14)24)7-8-25-2/h4,6,9,14,16H,3,5,7-8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: PYODPKJRYWKMFS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-2-methylphenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.564598
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7621275
• LogD (pH = 7.4): 1.7621276
• Log P: 1.7621276
• 摩尔折射率: 98.6556 cm^3
• 极化性: 38.443478 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6