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

• ChemBase编号: 716763
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H24N4O/c1-4-17(12-19(5-1)21-6-2-11-27-21)13-25-14-18-7-8-20(25)16-26(15-18)22-23-9-3-10-24-22/h1-6,9-12,18,20H,7-8,13-16H2/t18-,20-/m1/s1
• InChIKey: ALIGNILCBZOELU-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[3-(furan-2-yl)phenyl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[3-(2-furyl)benzyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.449499
• LogD (pH = 7.4): 3.1704037
• Log P: 3.6857162
• 摩尔折射率: 107.1081 cm^3
• 极化性: 41.914246 Å^3
• 极化表面积: 45.4 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: 4.32
• LOG S: -4.51
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4