(3S,4S)-4-(azocan-1-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 572594
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@@H]([C@H](C1)O)N1CCCCCCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-9-19-14(10-18-13)17(23)21-11-15(16(22)12-21)20-7-5-3-2-4-6-8-20/h9-10,15-16,22H,2-8,11-12H2,1H3/t15-,16-/m0/s1
• InChIKey: FBIANIFEJFLXPM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(azocan-1-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(azocan-1-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(1-azocanyl)-1-[(5-methyl-2-pyrazinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6083627
• LogD (pH = 7.4): -0.88482183
• Log P: 0.36916906
• 摩尔折射率: 87.8623 cm^3
• 极化性: 34.100887 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2