3-[(3R,4S)-1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 636734
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cn(c(=O)cc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H27N3O5/c1-20-12-15(2-4-17(20)23)19(26)22-7-6-16(21-8-10-27-11-9-21)14(13-22)3-5-18(24)25/h2,4,12,14,16H,3,5-11,13H2,1H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: LZCCAXMLLDJSLK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.5063608
• LogD (pH = 7.4): -3.6532178
• Log P: -3.503683
• 摩尔折射率: 100.3662 cm^3
• 极化性: 38.27567 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0264173
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -1.39
• LOG S: -2.08
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6