4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 620719
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-10-14(11-13(2)18-12)16(21)20-5-3-4-15(20)17(22)19-6-8-23-9-7-19/h10-11,15H,3-9H2,1-2H3/t15-/m0/s1
• InChIKey: BIURPDRVMOCCJH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidine-2-carbonyl]morpholine
• 别名: 4-[1-(2,6-dimethylisonicotinoyl)-L-prolyl]morpholine

理论计算性质

JChem

• Acid pKa: 18.973629
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23555212
• LogD (pH = 7.4): -0.1669976
• Log P: -0.16604772
• 摩尔折射率: 86.0169 cm^3
• 极化性: 32.84708 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2