3-[(3R,4S)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 710369
• 分子式: C18H26N4O6
• 平均质量: 394.42224
• 单一同位素质量: 394.18523457
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O6/c23-15(9-13-10-19-18(27)20-17(13)26)22-4-3-14(21-5-7-28-8-6-21)12(11-22)1-2-16(24)25/h10,12,14H,1-9,11H2,(H,24,25)(H2,19,20,26,27)/t12-,14+/m1/s1
• InChIKey: GSUSBSUJIVVMLC-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0369253
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.511946
• LogD (pH = 7.4): -4.669762
• Log P: -4.509519
• 摩尔折射率: 98.0178 cm^3
• 极化性: 37.98907 Å^3
• 极化表面积: 128.28 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: -0.9
• LOG S: -2.62
• 极化表面积: 135.8 Å^2
• 可自由旋转的化学键: 6