[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 463307
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: N1(c2nccs2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccs1
• InChI: InChI=1S/C15H26N4OS/c1-2-17-4-6-18(7-5-17)9-13-10-19(11-14(13)12-20)15-16-3-8-21-15/h3,8,13-14,20H,2,4-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: ZFBIUSDVPPEXRB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2244592
• LogD (pH = 7.4): -0.47691366
• Log P: 0.68250585
• 摩尔折射率: 87.8378 cm^3
• 极化性: 33.555584 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: 0.29
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5