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

• ChemBase编号: 365057
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(c4oc(cc4)C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-18-8-11-24(30-18)23-7-3-2-5-21(23)16-27-14-19-9-10-22(27)17-28(15-19)25(29)20-6-4-12-26-13-20/h2-8,11-13,19,22H,9-10,14-17H2,1H3/t19-,22-/m1/s1
• InChIKey: ACTGKZYDJNURCC-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(5-methylfuran-2-yl)phenyl]methyl}-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(5-methyl-2-furyl)benzyl]-3-(pyridin-3-ylcarbonyl)-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): 0.3832974
• LogD (pH = 7.4): 2.1580393
• Log P: 3.102278
• 摩尔折射率: 117.9338 cm^3
• 极化性: 46.255802 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: 2.99
• LOG S: -4.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4