1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 438714
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCn2nccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C18H28N4O/c1-15(2)6-10-20-12-16-4-5-17(20)14-21(13-16)18(23)7-11-22-9-3-8-19-22/h3,6,8-9,16-17H,4-5,7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: HKQFVZOJOFFRIY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1H-pyrazol-1-yl)propanoyl]-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): -1.3540943
• LogD (pH = 7.4): 0.39436075
• Log P: 1.5349633
• 摩尔折射率: 104.3507 cm^3
• 极化性: 35.79503 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5