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

• ChemBase编号: 777259
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cn(nc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4/c1-2-26-15-18(11-23-26)14-24-12-17-7-8-21(24)16-25(13-17)22-9-19-5-3-4-6-20(19)10-22/h3-6,11,15,17,21-22H,2,7-10,12-14,16H2,1H3/t17-,21-/m1/s1
• InChIKey: MKHQFQJKCGRZDR-DYESRHJHSA-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-ethyl-1H-pyrazol-4-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-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-ethyl-1H-pyrazol-4-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): -0.25726053
• LogD (pH = 7.4): 0.6451845
• Log P: 3.2293062
• 摩尔折射率: 118.4716 cm^3
• 极化性: 41.32263 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4