N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 741956
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-12-8-9-17(26-12)15-10-23(11-16(15)19-13(2)25)18-20-21-22-24(18)14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3,(H,19,25)/t15-,16-/m1/s1
• InChIKey: LGDUVBSFCRIRTC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(1-phenyl-1H-tetrazol-5-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.01378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7511356
• LogD (pH = 7.4): 1.7511358
• Log P: 1.7511358
• 摩尔折射率: 98.7002 cm^3
• 极化性: 36.563683 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.65
• LOG S: -3.18
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4