(2S,4S)-4-amino-N,N-diethyl-1-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 568175
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1(C(=O)c2cc(n3nnnc3)ccc2O)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(ccc1O)n1cnnn1)N)CC
• InChI: InChI=1S/C17H23N7O3/c1-3-22(4-2)17(27)14-7-11(18)9-23(14)16(26)13-8-12(5-6-15(13)25)24-10-19-20-21-24/h5-6,8,10-11,14,25H,3-4,7,9,18H2,1-2H3/t11-,14-/m0/s1
• InChIKey: YZYLPELGAHBTPZ-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.507064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0555215
• LogD (pH = 7.4): -1.7661422
• Log P: -0.9075067
• 摩尔折射率: 101.3047 cm^3
• 极化性: 37.738064 Å^3
• 极化表面积: 130.47 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: 7
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.37
• 极化表面积: 130.47 Å^2
• 可自由旋转的化学键: 5