(1S,5R)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 376530
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n(nc1)CCC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H31N5/c1-3-10-26-17(2)20(11-23-26)15-25-14-19-4-5-21(25)16-24(13-19)12-18-6-8-22-9-7-18/h6-9,11,19,21H,3-5,10,12-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: BDNOARGPNVKERL-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7162801
• LogD (pH = 7.4): 1.3380527
• Log P: 2.3454008
• 摩尔折射率: 118.2536 cm^3
• 极化性: 41.214993 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -0.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6