1-[(3S,4S)-3-hydroxy-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 817066
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: N1(C[C@H](N2CCN(c3ncccn3)CC2)[C@H](C1)O)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H]([C@H](C1)N1CCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C15H23N5O2S/c1-23-11-14(22)20-9-12(13(21)10-20)18-5-7-19(8-6-18)15-16-3-2-4-17-15/h2-4,12-13,21H,5-11H2,1H3/t12-,13-/m0/s1
• InChIKey: AMOIPCGWYDBEDN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3S*,4S*)-1-[(methylthio)acetyl]-4-[4-(2-pyrimidinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97814506
• LogD (pH = 7.4): -0.22588672
• Log P: -0.1992944
• 摩尔折射率: 91.5812 cm^3
• 极化性: 34.93079 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4