(2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 655191
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1c(c(ccc1F)F)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(F)ccc(c1F)F)N)CC
• InChI: InChI=1S/C17H22F3N3O2/c1-3-22(4-2)17(25)14-7-10(21)9-23(14)15(24)8-11-12(18)5-6-13(19)16(11)20/h5-6,10,14H,3-4,7-9,21H2,1-2H3/t10-,14-/m0/s1
• InChIKey: BSVHRPZYQJDABA-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.065018
• LogD (pH = 7.4): -0.8632209
• Log P: 0.8746925
• 摩尔折射率: 87.0895 cm^3
• 极化性: 32.981564 Å^3
• 极化表面积: 66.64 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: 0.85
• LOG S: -2.53
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5