(1S,5R)-3-[2-(2-methoxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 648975
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(OC)cccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)10-11-23-18-9-8-17(21(23)25)13-22(14-18)20(24)12-16-6-4-5-7-19(16)26-3/h4-7,10,17-18H,8-9,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: LTWBPYZJRYRCPS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-methoxyphenyl)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-(2-methoxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxyphenyl)acetyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 摩尔折射率: 102.1073 cm^3
• 极化性: 39.343117 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.212648
• LogD (pH = 7.4): 2.2126482
• Log P: 2.2126482

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.37