(2S,4R)-4-amino-N,N-diethyl-1-[5-(4-methylphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 822900
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(o1)c1ccc(cc1)C)N)CC
• InChI: InChI=1S/C21H27N3O3/c1-4-23(5-2)20(25)17-12-16(22)13-24(17)21(26)19-11-10-18(27-19)15-8-6-14(3)7-9-15/h6-11,16-17H,4-5,12-13,22H2,1-3H3/t16-,17+/m1/s1
• InChIKey: BEWJVANZGOOKKO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(4-methylphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(4-methylphenyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[5-(4-methylphenyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.391193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.332317
• LogD (pH = 7.4): -0.13022313
• Log P: 1.6073159
• 摩尔折射率: 104.8347 cm^3
• 极化性: 41.327003 Å^3
• 极化表面积: 79.78 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: 1
• Log P: 1.96
• LOG S: -3.57
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5