(3S,4S)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 587733
• 分子式: C14H22ClN3O2S
• 平均质量: 331.86138
• 单一同位素质量: 331.11212564
• SMILES: n1c(sc(c1Cl)CN1C[C@@H]([C@](CC1)(O)C)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C14H22ClN3O2S/c1-14(20)4-7-17(9-11(14)19)8-10-12(15)16-13(21-10)18-5-2-3-6-18/h11,19-20H,2-9H2,1H3/t11-,14-/m0/s1
• InChIKey: KJJXMBUCXVZQPW-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.4797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3051093
• LogD (pH = 7.4): 1.5364695
• Log P: 1.6365296
• 摩尔折射率: 86.3618 cm^3
• 极化性: 32.832813 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -0.64
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3