(2S,4R)-4-acetamido-N,N-diethyl-1-[4-(propan-2-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 682796
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)C(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C(C)C)NC(=O)C)CC
• InChI: InChI=1S/C21H31N3O3/c1-6-23(7-2)21(27)19-12-18(22-15(5)25)13-24(19)20(26)17-10-8-16(9-11-17)14(3)4/h8-11,14,18-19H,6-7,12-13H2,1-5H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: ODMAFIGMCJXHBJ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-acetamido-N,N-diethyl-1-[4-(propan-2-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-acetamido-N,N-diethyl-1-(4-isopropylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-N,N-diethyl-1-(4-isopropylbenzoyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 106.0235 cm^3
• 极化性: 40.558517 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.4390955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.530277
• LogD (pH = 7.4): 1.530277
• Log P: 1.5302771