N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 451141
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2c(c3nnn[nH]3)cccc2)C1)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H20N6O2/c1-10(24)23-8-14(11-6-7-11)15(9-23)18-17(25)13-5-3-2-4-12(13)16-19-21-22-20-16/h2-5,11,14-15H,6-9H2,1H3,(H,18,25)(H,19,20,21,22)/t14-,15+/m1/s1
• InChIKey: SSNYZACNZJLFFT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.1341085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9198809
• LogD (pH = 7.4): -1.3334057
• Log P: 0.2690484
• 摩尔折射率: 104.016 cm^3
• 极化性: 34.8629 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.16
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4