(2S,4S)-4-amino-1-(3,5-dihydroxy-4-methylbenzoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 637800
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc(c(c(c1)O)C)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(O)c(c(c1)O)C)N)CC
• InChI: InChI=1S/C17H25N3O4/c1-4-19(5-2)17(24)13-8-12(18)9-20(13)16(23)11-6-14(21)10(3)15(22)7-11/h6-7,12-13,21-22H,4-5,8-9,18H2,1-3H3/t12-,13-/m0/s1
• InChIKey: ODEBMVYIFVXVMS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3,5-dihydroxy-4-methylbenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3,5-dihydroxy-4-methylbenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(3,5-dihydroxy-4-methylbenzoyl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.763171
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5529895
• LogD (pH = 7.4): -1.310781
• Log P: -0.25521895
• 摩尔折射率: 91.3919 cm^3
• 极化性: 34.754883 Å^3
• 极化表面积: 107.1 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: 5
• 质子供体: 3
• Log P: -0.6
• LOG S: -1.86
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 4