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

• ChemBase编号: 562854
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1c1nnn[nH]1)N)CC
• InChI: InChI=1S/C17H23N7O2/c1-3-23(4-2)17(26)14-9-11(18)10-24(14)16(25)13-8-6-5-7-12(13)15-19-21-22-20-15/h5-8,11,14H,3-4,9-10,18H2,1-2H3,(H,19,20,21,22)/t11-,14-/m0/s1
• InChIKey: BXRZNGMTCGNEOH-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.132927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8154045
• LogD (pH = 7.4): -1.7990423
• Log P: -1.7987388
• 摩尔折射率: 109.7511 cm^3
• 极化性: 37.11092 Å^3
• 极化表面积: 121.1 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: -1.51
• LOG S: -1.83
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 5