methyl N-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate

• ChemBase编号: 599262
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CNC(=O)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-25-18(24)19-9-16(22)20-11-14-7-8-15(12-20)21(17(14)23)10-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,19,24)/t14-,15+/m0/s1
• InChIKey: DVXZCRFSOIVOQK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.502768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41321445
• LogD (pH = 7.4): 0.41321427
• Log P: 0.41321456
• 摩尔折射率: 90.8437 cm^3
• 极化性: 35.33303 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5