N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide

• ChemBase编号: 383379
• 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)CCO)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-11-2-5-13(18(19,20)21)8-14(11)17(25)22-16-10-23(6-7-24)9-15(16)12-3-4-12/h2,5,8,12,15-16,24H,3-4,6-7,9-10H2,1H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: NGINLAJZNJPCCQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-2-methyl-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36025771
• LogD (pH = 7.4): 1.4004118
• Log P: 2.4627619
• 摩尔折射率: 89.6898 cm^3
• 极化性: 33.28337 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: 2.94
• LOG S: -4.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6