N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 709684
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(=O)Nc2cc(ccc2)CC)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-14-6-4-7-15(12-14)19-17(21)9-10-18(22)20-11-5-8-16(20)13-23-2/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,19,21)/t16-/m0/s1
• InChIKey: WRCYVSSDJBRBEF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.184561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0528076
• LogD (pH = 7.4): 2.0528076
• Log P: 2.0528076
• 摩尔折射率: 91.3268 cm^3
• 极化性: 34.72118 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7