3-[(3R,4S)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 861524
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(ncc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cn1)c1occc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H28N4O4/c26-20(27)4-3-17-15-24(6-5-18(17)25-7-10-28-11-8-25)14-16-12-22-21(23-13-16)19-2-1-9-29-19/h1-2,9,12-13,17-18H,3-8,10-11,14-15H2,(H,26,27)/t17-,18+/m1/s1
• InChIKey: GBLSOOZLMXSWQI-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6346931
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.555611
• LogD (pH = 7.4): -1.791057
• Log P: -1.8067731
• 摩尔折射率: 118.8764 cm^3
• 极化性: 42.447815 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.5
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7