2-methoxy-N-[(3R,4S)-4-(3-methoxyphenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 738472
• 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](C1)NC(=O)COC)c1cc(OC)ccc1)C1CCOCC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1c1cccc(c1)OC)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-23-13-19(22)20-18-12-21(15-6-8-25-9-7-15)11-17(18)14-4-3-5-16(10-14)24-2/h3-5,10,15,17-18H,6-9,11-13H2,1-2H3,(H,20,22)/t17-,18+/m1/s1
• InChIKey: BARVXAVEXPUANW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-4-(3-methoxyphenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(3R,4S)-4-(3-methoxyphenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-methoxy-N-[(3R*,4S*)-4-(3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.950322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.532762
• LogD (pH = 7.4): -0.79617196
• Log P: 0.40275493
• 摩尔折射率: 95.8518 cm^3
• 极化性: 37.613537 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6