1-(5-{[(3S,4S)-3-hydroxy-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 498248
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(cn(c(c1)CN1C[C@H](N2CCN(c3nccnc3)CC2)[C@H](C1)O)C)C(=O)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1cnccn1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H28N6O2/c1-15(27)16-9-17(23(2)11-16)12-24-13-18(19(28)14-24)25-5-7-26(8-6-25)20-10-21-3-4-22-20/h3-4,9-11,18-19,28H,5-8,12-14H2,1-2H3/t18-,19-/m0/s1
• InChIKey: RAOQQWZQGNWJOT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3S,4S)-3-hydroxy-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3S,4S)-3-hydroxy-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-[5-({(3S*,4S*)-3-hydroxy-4-[4-(2-pyrazinyl)-1-piperazinyl]-1-pyrrolidinyl}methyl)-1-methyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.176372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.936738
• LogD (pH = 7.4): -0.38718897
• Log P: -0.13024442
• 摩尔折射率: 108.7676 cm^3
• 极化性: 41.27366 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -0.08
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5