N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 371914
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H26N4O2/c1-11(2)13-8-19(7-12-6-16-10-17-12)9-14(13)18-15(20)4-5-21-3/h6,10-11,13-14H,4-5,7-9H2,1-3H3,(H,16,17)(H,18,20)/t13-,14+/m1/s1
• InChIKey: YIHWFHHFHXCOCI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.907778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7308419
• LogD (pH = 7.4): -0.24055609
• Log P: 0.12151162
• 摩尔折射率: 81.7123 cm^3
• 极化性: 31.945515 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.35
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7