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

• ChemBase编号: 332830
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3S/c1-2-14-17-16(19-18-14)25-11-15(23)21-8-12(13(9-21)10-22)7-20-3-5-24-6-4-20/h12-13,22H,2-11H2,1H3,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: XIKKFUPMRMDYAJ-CHWSQXEVSA-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-(morpholin-4-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-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.279768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8375592
• LogD (pH = 7.4): -0.43163595
• Log P: -0.42750454
• 摩尔折射率: 99.1961 cm^3
• 极化性: 37.682755 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.61
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 7