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

• ChemBase编号: 632053
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N3O3/c26-22(18-2-1-7-23-11-18)25-14-17-3-5-19(15-25)24(13-17)12-16-4-6-20-21(10-16)28-9-8-27-20/h1-2,4,6-7,10-11,17,19H,3,5,8-9,12-15H2/t17-,19-/m1/s1
• InChIKey: UPMGBKQBEHZDQI-IEBWSBKVSA-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-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-3-ylcarbonyl)-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): -0.3331107
• LogD (pH = 7.4): 1.3261685
• Log P: 1.7083772
• 摩尔折射率: 106.2144 cm^3
• 极化性: 40.965946 Å^3
• 极化表面积: 54.9 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: 1.13
• LOG S: -2.93
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3