(1S,5R)-3-[2-(5-amino-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: 426789
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nc(cc1N)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)6-7-22-15-5-4-14(18(22)25)9-21(10-15)17(24)11-23-16(19)8-13(3)20-23/h6,8,14-15H,4-5,7,9-11,19H2,1-3H3/t14-,15+/m0/s1
• InChIKey: RDHKPLPDZAIGKY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-amino-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-(5-amino-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-[(5-amino-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.007302226
• LogD (pH = 7.4): 0.029854527
• Log P: 0.030149762
• 摩尔折射率: 107.8697 cm^3
• 极化性: 36.55445 Å^3
• 极化表面积: 84.46 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: 1
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4