(1S,5R)-6-benzyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 835257
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCNCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-19(23-10-8-21-9-11-23)15-22-13-17-6-7-18(14-22)24(20(17)26)12-16-4-2-1-3-5-16/h1-5,17-18,21H,6-15H2/t17-,18+/m0/s1
• InChIKey: UEHKSGSRUFPBPN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[2-oxo-2-(1-piperazinyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.556532
• LogD (pH = 7.4): -0.45979968
• Log P: 0.2547768
• 摩尔折射率: 100.601 cm^3
• 极化性: 39.391525 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.84
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4