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

• ChemBase编号: 343286
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H25N5O2S/c1-18-11-16-17-15(18)23-10-14(22)20-7-12(13(8-20)9-21)6-19-4-2-3-5-19/h11-13,21H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: ZWLJZGSBDXDKRM-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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): -4.671392
• LogD (pH = 7.4): -3.33988
• Log P: -1.3024304
• 摩尔折射率: 93.6175 cm^3
• 极化性: 35.134617 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: -0.27
• LOG S: -2.76
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6