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

• ChemBase编号: 436646
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C18H27ClN4O/c1-12-16(19)17(21(2)20-12)18(24)23-10-14-6-7-15(11-23)22(9-14)8-13-4-3-5-13/h13-15H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: PKLWDKGEPSTHPP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-(cyclobutylmethyl)-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): -1.2484264
• LogD (pH = 7.4): 0.29880297
• Log P: 1.996866
• 摩尔折射率: 107.5215 cm^3
• 极化性: 36.8756 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3