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

• ChemBase编号: 571938
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C16H27N5O2S/c1-19-12-17-18-16(19)24-11-15(23)21-8-13(14(9-21)10-22)7-20-5-3-2-4-6-20/h12-14,22H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: OTLIJTMDSWOXAJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1907988
• LogD (pH = 7.4): -2.7767756
• Log P: -0.8578617
• 摩尔折射率: 98.2185 cm^3
• 极化性: 36.968697 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.34
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6