N-[(3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 564639
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C1CC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• InChI: InChI=1S/C19H28N2O4/c1-24-12-15-7-13(3-6-18(15)25-2)8-21-9-16(14-4-5-14)17(10-21)20-19(23)11-22/h3,6-7,14,16-17,22H,4-5,8-12H2,1-2H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: MVBVRRSQDUUKOM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.432623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0990372
• LogD (pH = 7.4): -0.32492226
• Log P: 0.53275007
• 摩尔折射率: 96.0572 cm^3
• 极化性: 37.534435 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8