(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 668226
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: c1cnc(cn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N4O2/c1-3-17-14-24(20-10-21-5-6-22-20)13-16(1)12-23(17)11-15-2-4-18-19(9-15)26-8-7-25-18/h2,4-6,9-10,16-17H,1,3,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: LIGSAZHKKAWLMR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-pyrazinyl)-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): -0.28687698
• LogD (pH = 7.4): 1.418699
• Log P: 1.8952137
• 摩尔折射率: 99.9278 cm^3
• 极化性: 38.37551 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.62
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3