1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 383854
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: N1(C(=O)CSc2oc(nn2)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C17H28N4O4S/c1-11-4-20(5-12(2)24-11)6-14-7-21(8-15(14)9-22)16(23)10-26-17-19-18-13(3)25-17/h11-12,14-15,22H,4-10H2,1-3H3/t11-,12+,14-,15-/m1/s1
• InChIKey: AMZGFVLJXFZBSD-AYRXBEOTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3869672
• LogD (pH = 7.4): -1.6619765
• Log P: -1.1338282
• 摩尔折射率: 101.2872 cm^3
• 极化性: 38.747204 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.6
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6