(1S,5R)-6-(furan-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 726017
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2cocc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccoc1
• InChI: InChI=1S/C18H21N3O2/c22-18(16-5-7-23-13-16)21-11-15-3-4-17(21)12-20(10-15)9-14-2-1-6-19-8-14/h1-2,5-8,13,15,17H,3-4,9-12H2/t15-,17+/m0/s1
• InChIKey: LCYUAKHRSUPPFY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(furan-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(furan-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-furoyl)-3-(pyridin-3-ylmethyl)-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): -0.91272634
• LogD (pH = 7.4): 0.81117
• Log P: 1.3354902
• 摩尔折射率: 87.7704 cm^3
• 极化性: 33.52519 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: 0.94
• LOG S: -0.97
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3