2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 610608
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c26-22(10-16-5-7-20-21(9-16)28-15-27-20)25-12-17-4-6-19(25)14-24(11-17)13-18-3-1-2-8-23-18/h1-3,5,7-9,17,19H,4,6,10-15H2/t17-,19+/m0/s1
• InChIKey: MNCGWHWCTHGMAF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylacetyl)-3-(pyridin-2-ylmethyl)-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): 0.20044164
• LogD (pH = 7.4): 1.6762635
• Log P: 1.8801154
• 摩尔折射率: 104.5531 cm^3
• 极化性: 41.17631 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: 1.99
• LOG S: -2.37
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4