(2S,3R)-2-amino-3-hydroxy-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 457967
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]([C@H](O)C)N)CC1)Cc1ncsc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1cscn1)N)O
• InChI: InChI=1S/C16H23N5O2S/c1-11(22)14(17)16(23)20-5-2-12(3-6-20)15-18-4-7-21(15)8-13-9-24-10-19-13/h4,7,9-12,14,22H,2-3,5-6,8,17H2,1H3/t11-,14+/m1/s1
• InChIKey: SVPXPNLCGTWSGC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: (2R,3S)-3-amino-4-oxo-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.583746
• LogD (pH = 7.4): -1.2626257
• Log P: -0.605926
• 摩尔折射率: 91.4626 cm^3
• 极化性: 35.520096 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.62
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5