1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 689625
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1(C(=O)C=C(C)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)C=C(C)C
• InChI: InChI=1S/C14H25N3O2/c1-11(2)8-14(19)17-9-12(13(18)10-17)16-6-4-15(3)5-7-16/h8,12-13,18H,4-7,9-10H2,1-3H3/t12-,13-/m0/s1
• InChIKey: CEWHSILUVDKRJQ-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]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3S*,4S*)-1-(3-methylbut-2-enoyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4611723
• LogD (pH = 7.4): -0.707855
• Log P: -0.072975636
• 摩尔折射率: 76.5954 cm^3
• 极化性: 29.69835 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2