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

• ChemBase编号: 605523
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1(C(=O)N[C@H]2CN(C(=O)C)C[C@@H]2CCC)c(c(c(cc1)OC)F)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(c(c1F)F)OC)C(=O)C
• InChI: InChI=1S/C17H22F2N2O3/c1-4-5-11-8-21(10(2)22)9-13(11)20-17(23)12-6-7-14(24-3)16(19)15(12)18/h6-7,11,13H,4-5,8-9H2,1-3H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: MUOQKQVWYWFYJR-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7374963
• LogD (pH = 7.4): 1.7374953
• Log P: 1.7374964
• 摩尔折射率: 85.4044 cm^3
• 极化性: 32.2069 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5