(1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 729049
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-27-17-20-11-18(7-9-23(20)28-2)13-26-14-19-6-8-22(26)16-25(12-19)15-21-5-3-4-10-24-21/h3-5,7,9-11,19,22H,6,8,12-17H2,1-2H3/t19-,22+/m0/s1
• InChIKey: XLIYWSHZSRTJLR-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-methoxy-3-(methoxymethyl)benzyl]-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): -0.11275466
• LogD (pH = 7.4): 1.8714069
• Log P: 2.6382263
• 摩尔折射率: 112.436 cm^3
• 极化性: 44.086914 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: 1.73
• LOG S: -1.15
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7