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

• ChemBase编号: 397527
• 分子式: C20H28ClN5
• 平均质量: 373.92282
• 单一同位素质量: 373.2033236
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cl)C
• InChI: InChI=1S/C20H28ClN5/c1-3-19-18(20(21)24(2)23-19)14-26-11-15-7-8-17(26)13-25(10-15)12-16-6-4-5-9-22-16/h4-6,9,15,17H,3,7-8,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: FFUJLHLWSUDBGE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-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): -0.11374941
• LogD (pH = 7.4): 1.8154758
• Log P: 2.4989424
• 摩尔折射率: 117.3334 cm^3
• 极化性: 41.261593 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5