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

• ChemBase编号: 415640
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-4-17-14(2)21-15(3)22-20(17)24-8-7-18(23-9-11-27-12-10-23)16(13-24)5-6-19(25)26/h16,18H,4-13H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: GIWHEQSTERSOGM-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6042101
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7492474
• LogD (pH = 7.4): -0.74981666
• Log P: -0.77217156
• 摩尔折射率: 106.1319 cm^3
• 极化性: 40.20139 Å^3
• 极化表面积: 78.79 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: 1.42
• LOG S: -5.23
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6