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

• ChemBase编号: 841057
• 分子式: C17H19Cl2N3O3
• 平均质量: 384.25706
• 单一同位素质量: 383.08034684
• SMILES: C1(=O)N([C@H]2CN(C(=O)CNC(=O)c3c(ccc(c3)Cl)Cl)C[C@@H]1CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)Cl
• InChI: InChI=1S/C17H19Cl2N3O3/c1-21-12-4-2-10(17(21)25)8-22(9-12)15(23)7-20-16(24)13-6-11(18)3-5-14(13)19/h3,5-6,10,12H,2,4,7-9H2,1H3,(H,20,24)/t10-,12+/m0/s1
• InChIKey: YFRXIYUJPQKNJL-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.131714
• LogD (pH = 7.4): 1.1317134
• Log P: 1.1317141
• 摩尔折射率: 94.8876 cm^3
• 极化性: 36.432316 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3