N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 662353
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[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)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C17H18N6O3/c1-10-3-4-15(26-10)13-8-22(9-14(13)18-11(2)24)17(25)12-5-6-23-16(7-12)19-20-21-23/h3-7,13-14H,8-9H2,1-2H3,(H,18,24)/t13-,14-/m1/s1
• InChIKey: AWWCLOAZHUOUKP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.687321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.049096722
• LogD (pH = 7.4): 0.04909684
• Log P: 0.049096864
• 摩尔折射率: 104.828 cm^3
• 极化性: 34.238518 Å^3
• 极化表面积: 105.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.44
• 极化表面积: 105.63 Å^2
• 可自由旋转的化学键: 3