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

• ChemBase编号: 831368
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)ncc(c1N(C)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-14-12-20-19(21-18(14)22(2)3)24-7-6-16(23-8-10-27-11-9-23)15(13-24)4-5-17(25)26/h12,15-16H,4-11,13H2,1-3H3,(H,25,26)/t15-,16+/m1/s1
• InChIKey: XLOAZUQNGWGUFL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.643628
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4402082
• LogD (pH = 7.4): -0.66229904
• Log P: -0.6285037
• 摩尔折射率: 106.6896 cm^3
• 极化性: 39.6687 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: 2.18
• LOG S: -5.88
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6