(1R,5R)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 355887
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(c4c(o3)cccc4)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-16-20-6-2-3-7-21(20)28-22(16)15-25-12-17-8-9-19(25)14-26(13-17)23(27)18-5-4-10-24-11-18/h2-7,10-11,17,19H,8-9,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: VGMINJZUBVIDJU-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.010261848
• LogD (pH = 7.4): 1.7572128
• Log P: 2.7877905
• 摩尔折射率: 109.0168 cm^3
• 极化性: 42.80736 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3