(1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 834472
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-26-20-8-22-21(27-15-28-22)7-18(20)13-25-12-17-4-5-19(25)14-24(11-17)10-16-3-2-6-23-9-16/h2-3,6-9,17,19H,4-5,10-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KBBVNSMCJVBQIW-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.81113297
• LogD (pH = 7.4): 1.2751416
• Log P: 2.3042111
• 摩尔折射率: 107.158 cm^3
• 极化性: 42.166264 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.25
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5