(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 457574
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)Cc1c(ccc(c1)F)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1OC)NC(=O)C)CC
• InChI: InChI=1S/C19H28FN3O3/c1-5-22(6-2)19(25)17-10-16(21-13(3)24)12-23(17)11-14-9-15(20)7-8-18(14)26-4/h7-9,16-17H,5-6,10-12H2,1-4H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: HNONMTBTIVNJPF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-N,N-diethyl-1-(5-fluoro-2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.975045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20033175
• LogD (pH = 7.4): 0.8914611
• Log P: 0.91370296
• 摩尔折射率: 98.1832 cm^3
• 极化性: 37.84926 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7