2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 538168
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-20-9-12-2-3-14(20)11-21(10-12)18(22)7-13-6-16-17(8-15(13)19)24-5-4-23-16/h6,8,12,14H,2-5,7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: BAKVLVPPRKUTRG-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1064552
• LogD (pH = 7.4): 0.6411185
• Log P: 1.7857865
• 摩尔折射率: 92.6149 cm^3
• 极化性: 36.221054 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2