3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 645414
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1cnc(nc1)CC)CCC(=O)O
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H30N4O3/c1-2-18-20-11-15(12-21-18)13-22-6-5-17(23-7-9-26-10-8-23)16(14-22)3-4-19(24)25/h11-12,16-17H,2-10,13-14H2,1H3,(H,24,25)/t16-,17+/m1/s1
• InChIKey: OGCYKOPMZOPOIX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6672666
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7507687
• LogD (pH = 7.4): -2.0412323
• Log P: -2.0638237
• 摩尔折射率: 100.3257 cm^3
• 极化性: 38.895905 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.7
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7