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

• ChemBase编号: 355542
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)20-7-18(15(4)27-20)21(26)25-9-16-5-6-17(25)10-24(8-16)11-19-14(3)22-12-23-19/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ABUGGVIFMRAHBY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-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): -0.37985128
• LogD (pH = 7.4): 1.3653941
• Log P: 1.7726817
• 摩尔折射率: 106.6461 cm^3
• 极化性: 40.221638 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: 2.31
• LOG S: -3.87
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4