(1S,5R)-3-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 587298
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nc(c(c3)Cl)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nc(c(c1)Cl)C)C
• InChI: InChI=1S/C18H25ClN4O2/c1-12(2)6-7-23-15-5-4-14(18(23)25)8-21(9-15)17(24)11-22-10-16(19)13(3)20-22/h6,10,14-15H,4-5,7-9,11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: SMLVDJRCAASULC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chloro-3-methylpyrazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3736895
• LogD (pH = 7.4): 1.3738276
• Log P: 1.3738294
• 摩尔折射率: 108.7208 cm^3
• 极化性: 37.34185 Å^3
• 极化表面积: 58.44 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: 2.88
• LOG S: -4.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4