(1R,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 556522
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C17H28N4O2/c1-4-21-13(2)9-16(18-21)17(22)20-11-14-5-6-15(12-20)19(10-14)7-8-23-3/h9,14-15H,4-8,10-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: NMRSUMCSAAUMKB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(1-ethyl-5-methylpyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-6-(2-methoxyethyl)-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): -1.5125011
• LogD (pH = 7.4): 0.25714144
• Log P: 1.0115482
• 摩尔折射率: 102.2745 cm^3
• 极化性: 34.534077 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5