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

• ChemBase编号: 642106
• 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)Cc1cnccc1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O2/c1-27-17-21-10-18(6-8-23(21)28-2)14-26-15-20-5-7-22(26)16-25(13-20)12-19-4-3-9-24-11-19/h3-4,6,8-11,20,22H,5,7,12-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: XSBLQQHPAKYMBA-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-methoxy-3-(methoxymethyl)benzyl]-3-(pyridin-3-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): -0.48208374
• LogD (pH = 7.4): 1.5628716
• Log P: 2.5567546
• 摩尔折射率: 112.9582 cm^3
• 极化性: 44.086056 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