N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 525236
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: n1(nnnc1C)CC(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1C)N[C@H]1CN(C[C@@H]1C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C14H26N6O3S/c1-10(2)12-7-19(5-6-24(4,22)23)8-13(12)15-14(21)9-20-11(3)16-17-18-20/h10,12-13H,5-9H2,1-4H3,(H,15,21)/t12-,13+/m1/s1
• InChIKey: NAMMRHTVTIEUCJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.733809
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.167334
• LogD (pH = 7.4): -1.886824
• Log P: -1.7720566
• 摩尔折射率: 102.9979 cm^3
• 极化性: 35.54437 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.03
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 7