(3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

• ChemBase编号: 395406
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)NCCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2/c1-12-10-20(11-17(12,22)14-6-7-14)16(21)19-9-8-13-4-2-3-5-15(13)18/h2-5,12,14,22H,6-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: CARMTPSGFJPNCH-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-3-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-hydroxy-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.859909
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9047998
• LogD (pH = 7.4): 1.9047998
• Log P: 1.9047999
• 摩尔折射率: 82.5236 cm^3
• 极化性: 31.772434 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4