(1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 553781
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCCO2)cc1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N3O3/c26-22-17-5-6-19(25(22)14-18-3-1-2-8-23-18)15-24(13-17)12-16-4-7-20-21(11-16)28-10-9-27-20/h1-4,7-8,11,17,19H,5-6,9-10,12-15H2/t17-,19+/m0/s1
• InChIKey: SDGVIQHEIVETEZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12104619
• LogD (pH = 7.4): 1.4780682
• Log P: 1.7737174
• 摩尔折射率: 105.0363 cm^3
• 极化性: 41.177986 Å^3
• 极化表面积: 54.9 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: 1.45
• LOG S: -1.91
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4