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

• ChemBase编号: 760017
• 分子式: C14H23F3N6O
• 平均质量: 348.3672296
• 单一同位素质量: 348.18854405
• SMILES: n1(nnnc1C)CC(=O)N[C@@H]1[C@H](CN(C1)CCC(F)(F)F)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1C)N[C@H]1CN(C[C@@H]1C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C14H23F3N6O/c1-9(2)11-6-22(5-4-14(15,16)17)7-12(11)18-13(24)8-23-10(3)19-20-21-23/h9,11-12H,4-8H2,1-3H3,(H,18,24)/t11-,12+/m1/s1
• InChIKey: MQXQKBMWONXMEB-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.60579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9288136
• LogD (pH = 7.4): -0.14122726
• Log P: 0.67092335
• 摩尔折射率: 94.8324 cm^3
• 极化性: 30.705168 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7