methyl (2S)-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 859546
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(nc1N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-28-22(27)19-8-5-11-25(19)21(26)17-9-10-18(16-6-3-2-4-7-16)23-20(17)24-12-14-29-15-13-24/h2-4,6-7,9-10,19H,5,8,11-15H2,1H3/t19-/m0/s1
• InChIKey: WVVMEPMRSFCTQQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7677267
• LogD (pH = 7.4): 2.8116827
• Log P: 2.8122735
• 摩尔折射率: 109.4937 cm^3
• 极化性: 42.76696 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.05
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4