2-hydroxy-N-[(3R,4S)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 395322
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(n(ccn1)CCOC)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: COCCn1ccnc1CN1C[C@@H]([C@H](C1)NC(=O)CO)C(C)C
• InChI: InChI=1S/C16H28N4O3/c1-12(2)13-8-19(9-14(13)18-16(22)11-21)10-15-17-4-5-20(15)6-7-23-3/h4-5,12-14,21H,6-11H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: UECYSSKGDTZTEX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.506233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9937531
• LogD (pH = 7.4): -0.73192716
• Log P: -0.5902325
• 摩尔折射率: 88.0511 cm^3
• 极化性: 34.345554 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.02
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8