N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 585824
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1cnnc1)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)Cn1cnnc1)C1CCOCC1)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)14-7-21(13-3-5-23-6-4-13)8-15(14)19-16(22)9-20-10-17-18-11-20/h10-15H,3-9H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: GMKCHVLBSCCDAF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(1,2,4-triazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.160174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2490892
• LogD (pH = 7.4): -3.0145392
• Log P: -0.84833926
• 摩尔折射率: 89.5564 cm^3
• 极化性: 34.039074 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5