(2S,4R)-4-amino-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 363284
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)22-20(24)18-10-17(21)12-23(18)11-15-5-4-6-16(9-15)19-8-7-14(3)25-19/h4-9,13,17-18H,10-12,21H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: LIDXSXKYONCAGK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-isopropyl-1-[3-(5-methyl-2-furyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.308087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.333799
• LogD (pH = 7.4): -0.09240459
• Log P: 1.85295
• 摩尔折射率: 99.5101 cm^3
• 极化性: 40.033527 Å^3
• 极化表面积: 71.5 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: 2.13
• LOG S: -3.51
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5