(2S,4S)-4-amino-N-methyl-1-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 698583
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: n1c(nnn1CCC(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1nnc(n1)c1ccccc1)N
• InChI: InChI=1S/C16H21N7O2/c1-18-16(25)13-9-12(17)10-22(13)14(24)7-8-23-20-15(19-21-23)11-5-3-2-4-6-11/h2-6,12-13H,7-10,17H2,1H3,(H,18,25)/t12-,13-/m0/s1
• InChIKey: OMGBADJCARHLRC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.351817
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1920435
• LogD (pH = 7.4): -1.859072
• Log P: -0.11375983
• 摩尔折射率: 114.101 cm^3
• 极化性: 35.47819 Å^3
• 极化表面积: 119.03 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: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.5
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5