N-[(3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 489401
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-3-5-13-9-21(10-15(13)20-11(2)22)16(23)12-6-4-7-14(8-12)24-17(18)19/h4,6-8,13,15,17H,3,5,9-10H2,1-2H3,(H,20,22)/t13-,15-/m1/s1
• InChIKey: VDCDKKRHYYDJTD-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(difluoromethoxy)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[3-(difluoromethoxy)benzoyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.871677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3788507
• LogD (pH = 7.4): 2.3788507
• Log P: 2.3788507
• 摩尔折射率: 84.9805 cm^3
• 极化性: 32.27079 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.57
• LOG S: -3.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6