3-hydroxy-N-[(3R,4S)-4-(propan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide

• ChemBase编号: 319211
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-10(2)12-8-22(9-15(12)21-16(24)3-4-23)7-11-5-13(18)17(20)14(19)6-11/h5-6,10,12,15,23H,3-4,7-9H2,1-2H3,(H,21,24)/t12-,15+/m1/s1
• InChIKey: LBKLUYXUAVWYNE-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[(3R,4S)-4-(propan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-hydroxy-N-[(3R,4S)-4-isopropyl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide
• 别名: 3-hydroxy-N-[(3R*,4S*)-4-isopropyl-1-(3,4,5-trifluorobenzyl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.591146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41428918
• LogD (pH = 7.4): 1.7919446
• Log P: 1.9434891
• 摩尔折射率: 85.1777 cm^3
• 极化性: 32.347046 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: 1.08
• LOG S: -2.63
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6