methyl 2-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate

• ChemBase编号: 419904
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(CC(=O)N(CC(=O)OC)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O4/c1-21(12-18(24)26-2)17(23)11-16-19(25)20-7-8-22(16)15-9-13-5-3-4-6-14(13)10-15/h3-6,15-16H,7-12H2,1-2H3,(H,20,25)
• InChIKey: JPGOLGQXXYJFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate
• IUPAC传统名: methyl 2-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamido}acetate
• 别名: methyl N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.157503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.511034
• LogD (pH = 7.4): -0.005882724
• Log P: 0.21739039
• 摩尔折射率: 96.1686 cm^3
• 极化性: 37.396114 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.89
• LOG S: -1.14
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5