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

• ChemBase编号: 664128
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)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)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H19N5O3/c1-10-3-6-17(26-10)13-8-23(9-16(13)19-11(2)24)18(25)12-4-5-14-15(7-12)21-22-20-14/h3-7,13,16H,8-9H2,1-2H3,(H,19,24)(H,20,21,22)/t13-,16-/m1/s1
• InChIKey: GEKXJWHIZPCICB-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.206241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54661286
• LogD (pH = 7.4): 0.4860585
• Log P: 0.5474464
• 摩尔折射率: 94.7353 cm^3
• 极化性: 36.38198 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.37
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 3