(2S,4R)-1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 456247
• 分子式: C15H20N8O4
• 平均质量: 376.3705
• 单一同位素质量: 376.16075116
• SMILES: n1(c(nnn1)N)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](NC(=O)c2cocc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1nnnc1N)NC(=O)c1ccoc1
• InChI: InChI=1S/C15H20N8O4/c1-2-17-14(26)11-5-10(18-13(25)9-3-4-27-8-9)6-22(11)12(24)7-23-15(16)19-20-21-23/h3-4,8,10-11H,2,5-7H2,1H3,(H,17,26)(H,18,25)(H2,16,19,21)/t10-,11+/m1/s1
• InChIKey: FQBIWZBKHWXUCF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(5-amino-1H-tetrazol-1-yl)acetyl]-N-ethyl-4-(3-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.972054
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2456064
• LogD (pH = 7.4): -2.245606
• Log P: -2.2456057
• 摩尔折射率: 105.85 cm^3
• 极化性: 34.366447 Å^3
• 极化表面积: 161.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.65
• 极化表面积: 161.27 Å^2
• 可自由旋转的化学键: 6