N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

• ChemBase编号: 507450
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)C(C)(C)C)C[C@@H]([C@@H](NC(=O)c2c(ccc(c2)F)OC)C1)C1CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C(C)(C)C)F
• InChI: InChI=1S/C20H27FN2O3/c1-20(2,3)19(25)23-10-15(12-5-6-12)16(11-23)22-18(24)14-9-13(21)7-8-17(14)26-4/h7-9,12,15-16H,5-6,10-11H2,1-4H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: YSUVERQSCGYMLF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.567539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7730546
• LogD (pH = 7.4): 2.773055
• Log P: 2.7730553
• 摩尔折射率: 97.0358 cm^3
• 极化性: 37.230293 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: 2.75
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5