(1S,5R)-3-{[2-(2-hydroxyethoxy)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 742348
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OCCO)cccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-16(2)9-10-23-19-8-7-18(21(23)25)14-22(15-19)13-17-5-3-4-6-20(17)26-12-11-24/h3-6,9,18-19,24H,7-8,10-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: DACQNILJSXCQGR-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24347654
• LogD (pH = 7.4): 1.5158625
• Log P: 2.185785
• 摩尔折射率: 104.0191 cm^3
• 极化性: 40.27923 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7