(1S,5R)-3-[2-(2-chloro-4-methylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 665899
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1c(cc(cc1)C)Cl)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CCOc1ccc(cc1Cl)C
• InChI: InChI=1S/C19H29ClN2O2/c1-15-3-6-19(18(20)11-15)24-10-7-21-12-16-4-5-17(14-21)22(13-16)8-9-23-2/h3,6,11,16-17H,4-5,7-10,12-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: AUKLOLSILFCBCR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.060522683
• LogD (pH = 7.4): 1.4880023
• Log P: 3.3219154
• 摩尔折射率: 99.3013 cm^3
• 极化性: 39.037426 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.47
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7