1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 314141
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)nccc1C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cn1nccc1C
• InChI: InChI=1S/C18H28N4O/c1-14-7-8-19-22(14)13-18(23)21-11-16-5-6-17(12-21)20(10-16)9-15-3-2-4-15/h7-8,15-17H,2-6,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: VGZLKYQYZOQHBY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -1.982964
• LogD (pH = 7.4): -0.5920748
• Log P: 1.3614117
• 摩尔折射率: 102.2258 cm^3
• 极化性: 35.228535 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: 2.44
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4