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

• ChemBase编号: 450787
• 分子式: C18H22Cl2N2O2
• 平均质量: 369.28548
• 单一同位素质量: 368.10583331
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(c(cc3)Cl)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H22Cl2N2O2/c1-2-7-22-14-5-4-13(18(22)24)10-21(11-14)17(23)9-12-3-6-15(19)16(20)8-12/h3,6,8,13-14H,2,4-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: GUEXXIDJDYLQEG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,4-dichlorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,4-dichlorophenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,4-dichlorophenyl)acetyl]-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): 3.0964928
• LogD (pH = 7.4): 3.096493
• Log P: 3.096493
• 摩尔折射率: 95.4081 cm^3
• 极化性: 37.19375 Å^3
• 极化表面积: 40.62 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: 3.28
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4