N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 761843
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H22ClFN2O2/c18-15-7-13(19)4-3-12(15)8-21-9-14(11-1-2-11)16(10-21)20-17(23)5-6-22/h3-4,7,11,14,16,22H,1-2,5-6,8-10H2,(H,20,23)/t14-,16+/m1/s1
• InChIKey: NHUUZINGBPGQQK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(2-chloro-4-fluorobenzyl)-4-cyclopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.167753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05930667
• LogD (pH = 7.4): 1.5162518
• Log P: 1.798404
• 摩尔折射率: 87.7475 cm^3
• 极化性: 34.06658 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6