(1S,5R)-3-benzyl-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 857155
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(Cc2c(c(ccn2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1c(nccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-26-21-10-11-23-20(22(21)27-2)16-25-14-18-8-9-19(25)15-24(13-18)12-17-6-4-3-5-7-17/h3-7,10-11,18-19H,8-9,12-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: NEFBPGPPOXMACM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(3,4-dimethoxy-2-pyridinyl)methyl]-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): -0.37092036
• LogD (pH = 7.4): 1.6522243
• Log P: 2.6047783
• 摩尔折射率: 107.3321 cm^3
• 极化性: 42.23446 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.1
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6