3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 551476
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: N1(C(=O)CC2N(C(C)C)CCNC2=O)CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C19H34N4O2/c1-14(2)23-7-6-20-17(25)15(23)8-16(24)22-12-18(3)9-19(4,13-22)11-21(5)10-18/h14-15H,6-13H2,1-5H3,(H,20,25)
• InChIKey: NIFGZRHLKJCDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-(2-oxo-2-{1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl}ethyl)piperazin-2-one
• 别名: 4-isopropyl-3-[2-oxo-2-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.388117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.306133
• LogD (pH = 7.4): -1.2827301
• Log P: 0.25620088
• 摩尔折射率: 99.0312 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.72
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3