3-[(3R,4S)-4-(dimethylamino)-1-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 525384
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-24(2)20-12-13-25(15-17(20)8-11-23(28)29)22(27)14-19-18(9-10-21(19)26)16-6-4-3-5-7-16/h3-7,17,20H,8-15H2,1-2H3,(H,28,29)/t17-,20+/m1/s1
• InChIKey: SBYUIEUHBYKAEW-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.278737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95664823
• LogD (pH = 7.4): -0.9411896
• Log P: -0.938424
• 摩尔折射率: 112.0907 cm^3
• 极化性: 43.329147 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.04
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7