4-(4-ethoxy-3-methylphenyl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}butanamide

• ChemBase编号: 418612
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1C[C@@H]([C@H](C1)CO)CNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC[C@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C19H30N2O3/c1-3-24-18-8-7-15(9-14(18)2)5-4-6-19(23)21-12-16-10-20-11-17(16)13-22/h7-9,16-17,20,22H,3-6,10-13H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: AOBYYZFIKOSRGT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.250683
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9372995
• LogD (pH = 7.4): -1.6975331
• Log P: 1.3006209
• 摩尔折射率: 96.1156 cm^3
• 极化性: 37.491413 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9