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

• ChemBase编号: 467108
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H30N2O3/c1-3-19-15-23(18-5-7-24-8-6-18)14-17(1)13-22(19)12-16-2-4-20-21(11-16)26-10-9-25-20/h2,4,11,17-19H,1,3,5-10,12-15H2/t17-,19-/m1/s1
• InChIKey: PBWUREQOZFFPBI-IEBWSBKVSA-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-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): -1.5329878
• LogD (pH = 7.4): 0.45579627
• Log P: 1.8061669
• 摩尔折射率: 101.9051 cm^3
• 极化性: 40.1307 Å^3
• 极化表面积: 34.17 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: 3.6
• LOG S: -3.88
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3