2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 531305
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: n1c(n[nH]c1SCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C16H19N5O4S/c17-15-18-16(20-19-15)26-7-14(23)21-4-3-10(11(22)6-21)9-1-2-12-13(5-9)25-8-24-12/h1-2,5,10-11,22H,3-4,6-8H2,(H3,17,18,19,20)/t10-,11+/m0/s1
• InChIKey: RZAKCVSVSLIJCJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-{[(3-amino-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

理论计算性质

JChem

• 极化性: 36.622185 Å^3
• 极化表面积: 126.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.448421
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.45773816
• LogD (pH = 7.4): 0.45773083
• Log P: 0.4577691
• 摩尔折射率: 97.4829 cm^3

Provided by Chembridge

• 极化表面积: 126.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.63