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

• ChemBase编号: 340717
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)COc1ccc(n2nnnc2)cc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N6O3/c1-12-2-7-17(27-12)15-8-23(9-16(15)19)18(25)10-26-14-5-3-13(4-6-14)24-11-20-21-22-24/h2-7,11,15-16H,8-10,19H2,1H3/t15-,16-/m0/s1
• InChIKey: WXIBLMBKSOAPGU-HOTGVXAUSA-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-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.565336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7248187
• LogD (pH = 7.4): -1.2547978
• Log P: 0.10071696
• 摩尔折射率: 99.5179 cm^3
• 极化性: 37.64685 Å^3
• 极化表面积: 112.3 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.39
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 5