N-(dicyclopropylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 511684
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(CC(=O)N(C(C2CC2)C2CC2)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C1CC1)C1CC1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-25(22(15-6-7-15)16-8-9-16)21(27)14-20-23(28)24-10-11-26(20)19-12-17-4-2-3-5-18(17)13-19/h2-5,15-16,19-20,22H,6-14H2,1H3,(H,24,28)
• InChIKey: YRMYYYXAISFCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.403324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59183973
• LogD (pH = 7.4): 2.032002
• Log P: 2.2144346
• 摩尔折射率: 108.8691 cm^3
• 极化性: 42.506397 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6