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

• ChemBase编号: 826781
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: [C@@H]1(N2CCN(c3nccnc3)CC2)[C@H](CN(C1)Cc1cscc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1cnccn1)Cc1cscc1
• InChI: InChI=1S/C17H23N5OS/c23-16-12-20(10-14-1-8-24-13-14)11-15(16)21-4-6-22(7-5-21)17-9-18-2-3-19-17/h1-3,8-9,13,15-16,23H,4-7,10-12H2/t15-,16-/m0/s1
• InChIKey: BVBXIPGNKBUVQO-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9840964
• LogD (pH = 7.4): -0.22047399
• Log P: 0.8689887
• 摩尔折射率: 95.9376 cm^3
• 极化性: 36.715496 Å^3
• 极化表面积: 55.73 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: 0.17
• LOG S: -0.86
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4