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

• ChemBase编号: 818228
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)n(ncc1Cl)C
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H23ClN4O2/c1-20-15(14(18)7-19-20)17(24)22-9-11-5-6-13(22)10-21(8-11)16(23)12-3-2-4-12/h7,11-13H,2-6,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: MXZPHDOBPVCUQB-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylpyrazole-3-carbonyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(cyclobutylcarbonyl)-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): 1.0916058
• LogD (pH = 7.4): 1.091609
• Log P: 1.091609
• 摩尔折射率: 102.6584 cm^3
• 极化性: 34.855667 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2