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

• ChemBase编号: 366639
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C18H27ClN2O2/c1-22-8-7-21-12-15-3-5-16(21)13-20(11-15)10-14-4-6-18(23-2)17(19)9-14/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JZLUYJSLSZLPHM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-chloro-4-methoxybenzyl)-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): -0.6144465
• LogD (pH = 7.4): 0.89056236
• Log P: 2.7312462
• 摩尔折射率: 94.7837 cm^3
• 极化性: 37.26983 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6