(1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 828734
• 分子式: C15H22ClN3O
• 平均质量: 295.80768
• 单一同位素质量: 295.14514002
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cl
• InChI: InChI=1S/C15H22ClN3O/c1-14(2)5-10-6-15(3,8-14)9-19(10)13(20)12-11(16)7-18(4)17-12/h7,10H,5-6,8-9H2,1-4H3/t10-,15-/m1/s1
• InChIKey: OCUDSMNIOZWSJB-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(4-chloro-1-methylpyrazole-3-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.900202
• LogD (pH = 7.4): 2.9002023
• Log P: 2.9002023
• 摩尔折射率: 90.841 cm^3
• 极化性: 30.6364 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1