(3S,4S)-1-cyclobutanecarbonyl-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 424140
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)C2CCC2)C[C@H](N2CCN(c3nccnc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1cnccn1)C(=O)C1CCC1
• InChI: InChI=1S/C17H25N5O2/c23-15-12-22(17(24)13-2-1-3-13)11-14(15)20-6-8-21(9-7-20)16-10-18-4-5-19-16/h4-5,10,13-15,23H,1-3,6-9,11-12H2/t14-,15-/m0/s1
• InChIKey: MZEBIHUCUKZYBK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-cyclobutanecarbonyl-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-cyclobutanecarbonyl-4-[4-(pyrazin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(cyclobutylcarbonyl)-4-[4-(2-pyrazinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1798927
• LogD (pH = 7.4): -0.23086356
• Log P: -0.18466714
• 摩尔折射率: 90.4906 cm^3
• 极化性: 34.81024 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3