methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 582286
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1c(c(F)ccc1)F)C(=O)NC1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H24F2N2O3/c1-23-15(19(25)26-2)10-13(18(24)22-11-6-3-4-7-11)17(23)12-8-5-9-14(20)16(12)21/h5,8-9,11,13,15,17H,3-4,6-7,10H2,1-2H3,(H,22,24)/t13-,15-,17-/m0/s1
• InChIKey: HOFHDLQDBCQOTN-QRTARXTBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-5-(2,3-difluorophenyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(cyclopentylamino)carbonyl]-5-(2,3-difluorophenyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.205321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3171544
• LogD (pH = 7.4): 2.6452353
• Log P: 2.651532
• 摩尔折射率: 92.0617 cm^3
• 极化性: 35.727753 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4