(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 717798
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H30N4O2/c1-15-7-21-22(28-6-5-27-21)8-18(15)11-26-10-17-3-4-19(26)12-25(9-17)13-20-16(2)23-14-24-20/h7-8,14,17,19H,3-6,9-13H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: RHMZZZRNGDTBMG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-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: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4046856
• LogD (pH = 7.4): 1.1747762
• Log P: 2.0157766
• 摩尔折射率: 110.5072 cm^3
• 极化性: 42.73737 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: 1.78
• LOG S: -2.5
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4