N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 627097
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@H](NC(=O)Cn2cncc2)[C@H](C1)CCC)CC1CCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1cncc1)CC1CCC1
• InChI: InChI=1S/C17H28N4O/c1-2-4-15-10-21(9-14-5-3-6-14)11-16(15)19-17(22)12-20-8-7-18-13-20/h7-8,13-16H,2-6,9-12H2,1H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: XCERIVSZMRIFHN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-(imidazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-propyl-3-pyrrolidinyl]-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.451818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3816552
• LogD (pH = 7.4): -0.6520663
• Log P: 1.5336218
• 摩尔折射率: 87.4601 cm^3
• 极化性: 34.19959 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7