1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase编号: 743762
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C18H19FN6O2/c1-11-2-7-16(27-11)14-8-24(9-15(14)20)17(26)10-25-22-18(21-23-25)12-3-5-13(19)6-4-12/h2-7,14-15H,8-10,20H2,1H3/t14-,15-/m0/s1
• InChIKey: BCGYSMJQZSRWJJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: (3R*,4S*)-1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3448157
• LogD (pH = 7.4): 0.22457698
• Log P: 1.5830721
• 摩尔折射率: 118.9144 cm^3
• 极化性: 36.66076 Å^3
• 极化表面积: 103.07 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4