(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 676298
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C22H27N3O3/c1-26-20-8-17(9-21-22(20)28-15-27-21)12-25-11-16-5-6-19(25)14-24(10-16)13-18-4-2-3-7-23-18/h2-4,7-9,16,19H,5-6,10-15H2,1H3/t16-,19+/m0/s1
• InChIKey: WFJILTFSOYPQNW-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-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): -0.2682531
• LogD (pH = 7.4): 1.6756132
• Log P: 2.385683
• 摩尔折射率: 106.6358 cm^3
• 极化性: 42.169353 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: 2.1
• LOG S: -1.47
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5