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

• ChemBase编号: 346510
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: n1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H27N3O2/c1-3-20-16-24(12-17-5-7-23-8-6-17)13-19(1)15-25(20)14-18-2-4-21-22(11-18)27-10-9-26-21/h2,4-8,11,19-20H,1,3,9-10,12-16H2/t19-,20+/m0/s1
• InChIKey: CEFMONKVOVWDPL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-pyridinylmethyl)-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): -0.7180344
• LogD (pH = 7.4): 1.3366059
• Log P: 2.3517816
• 摩尔折射率: 105.8853 cm^3
• 极化性: 41.499058 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.04
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4