4-{[(2S)-1-methoxy-3-phenylpropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 824211
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1c(C)[nH]c(c1C)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-11-15(12(2)19-16(11)18(22)23)17(21)20-14(10-24-3)9-13-7-5-4-6-8-13/h4-8,14,19H,9-10H2,1-3H3,(H,20,21)(H,22,23)/t14-/m0/s1
• InChIKey: BWEJIFIDOVCCEC-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S)-1-methoxy-3-phenylpropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-{[(2S)-1-methoxy-3-phenylpropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-({[(1S)-1-benzyl-2-methoxyethyl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4770277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.43018165
• LogD (pH = 7.4): -0.9381624
• Log P: 2.443939
• 摩尔折射率: 92.1978 cm^3
• 极化性: 34.409348 Å^3
• 极化表面积: 91.42 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: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7