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

• ChemBase编号: 600089
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nn(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cl)C
• InChI: InChI=1S/C19H29ClN4O/c1-3-17-16(18(20)22(2)21-17)12-23-9-13-7-8-15(23)11-24(10-13)19(25)14-5-4-6-14/h13-15H,3-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: RTFHETPJVKJBDL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.72549176
• LogD (pH = 7.4): 2.1745436
• Log P: 2.361929
• 摩尔折射率: 111.6713 cm^3
• 极化性: 38.903793 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4