(3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 450925
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N2C[C@@H]([C@H](C2)O)N(C)C)cc1)c1occc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C19H21N5O4/c1-23(2)14-10-24(11-15(14)25)19(26)20-13-7-5-12(6-8-13)17-21-22-18(28-17)16-4-3-9-27-16/h3-9,14-15,25H,10-11H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
• InChIKey: MOAHJKOGWXBCLE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-(dimethylamino)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-(dimethylamino)-N-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-4-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.699938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.999721
• LogD (pH = 7.4): -0.22668105
• Log P: 0.69254136
• 摩尔折射率: 124.5936 cm^3
• 极化性: 39.546074 Å^3
• 极化表面积: 107.87 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: 7
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 4