1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 614125
• 分子式: C14H27N3O2S
• 平均质量: 301.44808
• 单一同位素质量: 301.18239812
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)C(=O)CSC(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CSC(C)C
• InChI: InChI=1S/C14H27N3O2S/c1-11(2)20-10-14(19)17-8-12(13(18)9-17)16-6-4-15(3)5-7-16/h11-13,18H,4-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: XDHNNXHKPGRVNK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(isopropylsulfanyl)ethanone
• 别名: (3S*,4S*)-1-[(isopropylthio)acetyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5809093
• LogD (pH = 7.4): -0.8445366
• Log P: -0.27986324
• 摩尔折射率: 83.7382 cm^3
• 极化性: 33.009144 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4