(1S,5R)-6-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 344381
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(cc(cc1)C)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-18-6-9-22(23(13-18)27-2)28-12-11-26-15-19-7-8-21(26)17-25(14-19)16-20-5-3-4-10-24-20/h3-6,9-10,13,19,21H,7-8,11-12,14-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: AWCADGOXMLWXCG-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18849616
• LogD (pH = 7.4): 1.9487627
• Log P: 3.1954474
• 摩尔折射率: 111.8497 cm^3
• 极化性: 44.003857 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.98
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7