N-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 670653
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C)Cc1cc(c(cc1)F)OC
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H27FN2O3/c1-12(2)14-10-21(11-16(14)20-18(23)6-7-22)9-13-4-5-15(19)17(8-13)24-3/h4-5,8,12,14,16,22H,6-7,9-11H2,1-3H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: CRXCGBKMNREOHT-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(4-fluoro-3-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.828885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8863516
• LogD (pH = 7.4): 0.86649525
• Log P: 1.5004139
• 摩尔折射率: 91.2081 cm^3
• 极化性: 35.40685 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7