N-[(3S,4R)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 323060
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H26N6O2/c1-4-5-17-11-24(12-18(17)20-14(3)26)19(27)16-8-6-15(7-9-16)10-25-13(2)21-22-23-25/h6-9,17-18H,4-5,10-12H2,1-3H3,(H,20,26)/t17-,18-/m1/s1
• InChIKey: FOCJVJFWVTZWIB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.503688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8367668
• LogD (pH = 7.4): 0.8367675
• Log P: 0.83676755
• 摩尔折射率: 115.0383 cm^3
• 极化性: 38.429455 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6