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

• ChemBase编号: 788943
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C19H24ClN5O/c1-14-18(20)12-24(22-14)13-19(26)25-10-16-4-5-17(25)11-23(9-16)8-15-3-2-6-21-7-15/h2-3,6-7,12,16-17H,4-5,8-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: VLSQHBWJKAXXLY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-3-(3-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): -1.321987
• LogD (pH = 7.4): 0.44596535
• Log P: 1.1789199
• 摩尔折射率: 112.3851 cm^3
• 极化性: 39.197247 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4