(1S,5R)-6-[4-(furan-2-yl)benzoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535594
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H26N4O2/c1-16-21(25-15-24-16)14-26-11-17-4-9-20(13-26)27(12-17)23(28)19-7-5-18(6-8-19)22-3-2-10-29-22/h2-3,5-8,10,15,17,20H,4,9,11-14H2,1H3,(H,24,25)/t17-,20+/m0/s1
• InChIKey: VOGAXYRZGMVQJR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[4-(furan-2-yl)benzoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[4-(furan-2-yl)benzoyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(2-furyl)benzoyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22802997
• LogD (pH = 7.4): 1.561094
• Log P: 2.0532904
• 摩尔折射率: 112.3648 cm^3
• 极化性: 43.952805 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 1.67
• LOG S: -3.47
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4