2,6-difluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-3-methoxybenzamide

• ChemBase编号: 857663
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: C(=O)(c1c(c(ccc1F)OC)F)N[C@@H]1[C@H](CN(C1)CCCO)CCC
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)CCC)NC(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C18H26F2N2O3/c1-3-5-12-10-22(8-4-9-23)11-14(12)21-18(24)16-13(19)6-7-15(25-2)17(16)20/h6-7,12,14,23H,3-5,8-11H2,1-2H3,(H,21,24)/t12-,14-/m0/s1
• InChIKey: FIJSNWLCANXRQF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-3-methoxybenzamide
• IUPAC传统名: 2,6-difluoro-N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-3-methoxybenzamide
• 别名: 2,6-difluoro-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.511595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91244334
• LogD (pH = 7.4): 0.8523745
• Log P: 1.8804598
• 摩尔折射率: 92.2909 cm^3
• 极化性: 34.9372 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8