(1R,5R)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 792628
• 分子式: C18H25ClN2O
• 平均质量: 320.8569
• 单一同位素质量: 320.16554111
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H25ClN2O/c1-3-9-20-10-14-7-8-15(20)12-21(11-14)18(22)16-5-4-6-17(19)13(16)2/h4-6,14-15H,3,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: XFHWLSQLIBBINR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5511709
• LogD (pH = 7.4): 2.1978154
• Log P: 3.6852403
• 摩尔折射率: 91.9199 cm^3
• 极化性: 35.27164 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3