3-[(3R,4S)-1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 618432
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H26N4O5/c22-15-9-13(18-17(25)19-15)11-20-4-3-14(21-5-7-26-8-6-21)12(10-20)1-2-16(23)24/h9,12,14H,1-8,10-11H2,(H,23,24)(H2,18,19,22,25)/t12-,14+/m1/s1
• InChIKey: XZPPPWMMQPFESQ-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.021902
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5147176
• LogD (pH = 7.4): -3.9017365
• Log P: -3.909569
• 摩尔折射率: 94.8683 cm^3
• 极化性: 36.395367 Å^3
• 极化表面积: 111.21 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: 7
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.92
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 6