(1S,5R)-3-[(4-chlorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 694867
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O/c1-2-9-20-16-8-5-14(17(20)21)11-19(12-16)10-13-3-6-15(18)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: JXHWKUOZWRNCOU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chlorobenzyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.75562716
• LogD (pH = 7.4): 2.5106316
• Log P: 3.1556873
• 摩尔折射率: 86.2228 cm^3
• 极化性: 33.71924 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4