(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 607510
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3c(OC)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O4/c1-26-18-7-2-3-8-19(18)27-14-20(24)22-12-16-9-10-17(13-22)23(21(16)25)11-15-5-4-6-15/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t16-,17+/m0/s1
• InChIKey: GPJARLXVEIMEHA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.560621
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7591112
• LogD (pH = 7.4): 1.7591118
• Log P: 1.7591118
• 摩尔折射率: 100.7723 cm^3
• 极化性: 39.555153 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6