N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 373494
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCOC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-25-9-8-23-10-14(12-6-7-12)16(11-23)22-17(24)13-4-2-3-5-15(13)18(19,20)21/h2-5,12,14,16H,6-11H2,1H3,(H,22,24)/t14-,16+/m1/s1
• InChIKey: FKJUZHBQDUUORO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.252492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2549995
• LogD (pH = 7.4): 1.5016243
• Log P: 2.592467
• 摩尔折射率: 89.3998 cm^3
• 极化性: 33.422592 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7