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

• ChemBase编号: 356172
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N4O3/c26-21(18-10-22-5-6-23-18)25-13-16-1-3-17(14-25)24(12-16)11-15-2-4-19-20(9-15)28-8-7-27-19/h2,4-6,9-10,16-17H,1,3,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: NVIGXUQBHDGGKA-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazin-2-ylcarbonyl)-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): -1.0438427
• LogD (pH = 7.4): 0.5621162
• Log P: 0.8765551
• 摩尔折射率: 103.6855 cm^3
• 极化性: 40.09211 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3