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

• ChemBase编号: 475014
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: [C@H]1([C@H](CN(C1)CCOC)C(C)C)NC(=O)Cn1cnnc1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)Cn1cnnc1)C(C)C
• InChI: InChI=1S/C14H25N5O2/c1-11(2)12-6-18(4-5-21-3)7-13(12)17-14(20)8-19-9-15-16-10-19/h9-13H,4-8H2,1-3H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: ALSYJXTWCYYPEO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-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-(2-methoxyethyl)pyrrolidin-3-yl]-2-(1,2,4-triazol-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-(4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.15776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8720033
• LogD (pH = 7.4): -2.1622589
• Log P: -0.85650086
• 摩尔折射率: 82.1244 cm^3
• 极化性: 31.088495 Å^3
• 极化表面积: 72.28 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: -0.67
• LOG S: -2.09
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7