N-[(3R,4S)-4-cyclopropyl-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 337871
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)Cc1cc(c(c(c1)F)OC)F
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C18H24F2N2O3/c1-25-18-14(19)6-11(7-15(18)20)8-22-9-13(12-2-3-12)16(10-22)21-17(24)4-5-23/h6-7,12-13,16,23H,2-5,8-10H2,1H3,(H,21,24)/t13-,16+/m1/s1
• InChIKey: CDLJHXXHBGUIEU-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3,5-difluoro-4-methoxybenzyl)-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 13.966487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5580272
• LogD (pH = 7.4): 0.95235956
• Log P: 1.17939
• 摩尔折射率: 89.6223 cm^3
• 极化性: 34.427753 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: 0.51
• LOG S: -2.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7