(1S,5R)-6-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 359090
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)n(nc(c1Cl)C)C
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H24ClN5O/c1-13-17(20)18(23(2)22-13)19(26)25-11-15-3-4-16(25)12-24(10-15)9-14-5-7-21-8-6-14/h5-8,15-16H,3-4,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NAADXJUPXUEVOL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): -1.1021198
• LogD (pH = 7.4): 0.6511687
• Log P: 1.2785207
• 摩尔折射率: 113.4342 cm^3
• 极化性: 38.92938 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3