3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 505872
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(c(nc1N(C)C)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H33N5O3/c1-14-15(2)21-20(23(3)4)22-19(14)25-8-7-17(24-9-11-28-12-10-24)16(13-25)5-6-18(26)27/h16-17H,5-13H2,1-4H3,(H,26,27)/t16-,17+/m1/s1
• InChIKey: WWHXXKQHDBTBBC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6826713
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0251346
• LogD (pH = 7.4): -0.67851955
• Log P: -0.7284692
• 摩尔折射率: 111.2811 cm^3
• 极化性: 41.427635 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.84
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6