(2S,4S)-4-amino-N-ethyl-1-[2-methyl-2-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 706076
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)C(Oc2ccc(cc2)C)(C)C)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(Oc1ccc(cc1)C)(C)C)N
• InChI: InChI=1S/C18H27N3O3/c1-5-20-16(22)15-10-13(19)11-21(15)17(23)18(3,4)24-14-8-6-12(2)7-9-14/h6-9,13,15H,5,10-11,19H2,1-4H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: GUUABWDPYPUKAH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-methyl-2-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-methyl-2-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[2-methyl-2-(4-methylphenoxy)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.425951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8760836
• LogD (pH = 7.4): -0.6742525
• Log P: 1.063618
• 摩尔折射率: 92.2836 cm^3
• 极化性: 36.24563 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.53
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5