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

• ChemBase编号: 674579
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H32N4O/c1-16-22(25-15-24-16)14-26-10-17-6-7-21(13-26)27(11-17)12-20-8-18-4-3-5-19(18)9-23(20)28-2/h8-9,15,17,21H,3-7,10-14H2,1-2H3,(H,24,25)/t17-,21+/m0/s1
• InChIKey: IFZHQCUFCBIYJH-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0556555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0991087
• LogD (pH = 7.4): 1.4419205
• Log P: 2.839237
• 摩尔折射率: 113.853 cm^3
• 极化性: 43.83178 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.69
• LOG S: -3.26
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5