(1S,5R)-3-(5-chloro-2-methoxybenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 368410
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-13(2)8-9-23-16-6-4-14(19(23)24)11-22(12-16)20(25)17-10-15(21)5-7-18(17)26-3/h5,7-8,10,14,16H,4,6,9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: NYOZVRMEJOBSFH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.836527
• LogD (pH = 7.4): 2.8365276
• Log P: 2.8365276
• 摩尔折射率: 102.8607 cm^3
• 极化性: 39.17391 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.25
• LOG S: -4.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4