N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 697764
• 分子式: C11H20N6O3S
• 平均质量: 316.3799
• 单一同位素质量: 316.13175953
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2nnnc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1cnnn1)S(=O)(=O)C
• InChI: InChI=1S/C11H20N6O3S/c1-3-4-9-5-17(21(2,19)20)6-10(9)13-11(18)7-16-8-12-14-15-16/h8-10H,3-7H2,1-2H3,(H,13,18)/t9-,10-/m0/s1
• InChIKey: XWQKGBUVJCODOV-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6953312
• LogD (pH = 7.4): -1.6953311
• Log P: -1.6953311
• 摩尔折射率: 88.4144 cm^3
• 极化性: 29.783684 Å^3
• 极化表面积: 110.08 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: 1
• Log P: -0.45
• LOG S: -2.43
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5