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

• ChemBase编号: 767189
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: N1(C(=O)c2cc3n(nnn3)cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C19H20N6O3/c1-12(26)20-17-11-24(10-16(17)13-3-5-15(28-2)6-4-13)19(27)14-7-8-25-18(9-14)21-22-23-25/h3-9,16-17H,10-11H2,1-2H3,(H,20,26)/t16-,17+/m0/s1
• InChIKey: QUCDVLQGLZTYDM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5264458
• LogD (pH = 7.4): 0.5264459
• Log P: 0.5264459
• 摩尔折射率: 113.9574 cm^3
• 极化性: 38.07217 Å^3
• 极化表面积: 101.72 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: -0.47
• LOG S: -2.88
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4