2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 612792
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)C1Cc2c(C1)cccc2
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)(CO)C
• InChI: InChI=1S/C19H27N3O4/c1-19(11-23,12-24)21-17(25)10-16-18(26)20-6-7-22(16)15-8-13-4-2-3-5-14(13)9-15/h2-5,15-16,23-24H,6-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: HEYMESXGIARZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.227104
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1878934
• LogD (pH = 7.4): -0.81811386
• Log P: -0.6700233
• 摩尔折射率: 97.3112 cm^3
• 极化性: 37.86809 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.3
• LOG S: -2.89
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6