(1S,5R)-6-{[3-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 499539
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C25H29N3O/c1-19-8-11-25(29-19)22-6-4-5-20(13-22)15-28-16-21-9-10-24(28)18-27(14-21)17-23-7-2-3-12-26-23/h2-8,11-13,21,24H,9-10,14-18H2,1H3/t21-,24+/m0/s1
• InChIKey: XVMINHRAIJJUGI-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(5-methyl-2-furyl)benzyl]-3-(pyridin-2-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): 1.0483788
• LogD (pH = 7.4): 3.0406456
• Log P: 3.8271542
• 摩尔折射率: 117.0825 cm^3
• 极化性: 46.847004 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.8
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5