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

• ChemBase编号: 316426
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3n(ccn3)C)C[C@H](C1)CC2
• Canonical SMILES: Cn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4/c1-23-9-8-22-21(23)15-25-13-16-6-7-19(25)14-24(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,8-9,16,19-20H,6-7,10-15H2,1H3/t16-,19+/m0/s1
• InChIKey: ZSILZFPOWYOIAX-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2691711
• LogD (pH = 7.4): 0.09872297
• Log P: 2.6230106
• 摩尔折射率: 101.9981 cm^3
• 极化性: 39.485184 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.07
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3