(1S,5R)-6-[3-(furan-2-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 559276
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C24H25N3O2/c28-24(21-6-1-5-20(12-21)23-7-3-11-29-23)27-16-19-8-9-22(27)17-26(15-19)14-18-4-2-10-25-13-18/h1-7,10-13,19,22H,8-9,14-17H2/t19-,22+/m0/s1
• InChIKey: HBWGVRRBHZNECB-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(furan-2-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(furan-2-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(2-furyl)benzoyl]-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): 0.6922859
• LogD (pH = 7.4): 2.406107
• Log P: 2.9027166
• 摩尔折射率: 112.7841 cm^3
• 极化性: 44.488674 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.6
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4