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

• ChemBase编号: 533977
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3CC(=O)NCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-18-13-22(9-8-21-18)14-19(26)23-11-16-6-7-17(12-23)24(20(16)27)10-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,21,25)/t16-,17+/m0/s1
• InChIKey: CVDIKLYIXMZKQD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5676385
• LogD (pH = 7.4): -0.48723114
• Log P: -0.48610303
• 摩尔折射率: 100.6801 cm^3
• 极化性: 39.09378 Å^3
• 极化表面积: 72.96 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: -0.26
• LOG S: -2.99
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4