N-[(2S,4R,6S)-2-ethyl-6-[2-(morpholin-4-yl)quinolin-3-yl]oxan-4-yl]acetamide

• ChemBase编号: 343312
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(nc2c(c1)cccc2)N1CCOCC1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C22H29N3O3/c1-3-18-13-17(23-15(2)26)14-21(28-18)19-12-16-6-4-5-7-20(16)24-22(19)25-8-10-27-11-9-25/h4-7,12,17-18,21H,3,8-11,13-14H2,1-2H3,(H,23,26)/t17-,18+,21+/m1/s1
• InChIKey: SUVYKZKAIMIGNS-LQWHRVPQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-[2-(morpholin-4-yl)quinolin-3-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-[2-(morpholin-4-yl)quinolin-3-yl]oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(2-morpholin-4-ylquinolin-3-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.719836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.298104
• LogD (pH = 7.4): 2.5159109
• Log P: 2.519567
• 摩尔折射率: 108.8016 cm^3
• 极化性: 43.14488 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.21
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4