2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 636740
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-2-15-18-17(20-19-15)25-12-16(24)22-9-13(14(10-22)11-23)8-21-6-4-3-5-7-21/h13-14,23H,2-12H2,1H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: FUQJWROXGOWPGE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.21154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.501466
• LogD (pH = 7.4): -1.0331792
• Log P: -0.31259012
• 摩尔折射率: 102.2636 cm^3
• 极化性: 38.793674 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.7
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 7