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

• ChemBase编号: 436272
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25ClN4O2/c1-13-18(23-11-22-13)10-24-6-14-2-3-16(9-24)25(7-14)8-15-4-19-20(5-17(15)21)27-12-26-19/h4-5,11,14,16H,2-3,6-10,12H2,1H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: KDQQRDZUSYZPGR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(6-chloro-2H-1,3-benzodioxol-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-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-chloro-1,3-benzodioxol-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: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1094623
• LogD (pH = 7.4): 1.4317158
• Log P: 2.2165008
• 摩尔折射率: 105.0803 cm^3
• 极化性: 41.0081 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.94
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4