2-({[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)acetamide

• ChemBase编号: 826575
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C[C@@H]([C@@H](NC(=O)COCC(=O)N)C1)C(C)C)Cc1ncc[nH]1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1ncc[nH]1)COCC(=O)N
• InChI: InChI=1S/C15H25N5O3/c1-10(2)11-5-20(7-14-17-3-4-18-14)6-12(11)19-15(22)9-23-8-13(16)21/h3-4,10-12H,5-9H2,1-2H3,(H2,16,21)(H,17,18)(H,19,22)/t11-,12+/m1/s1
• InChIKey: HCTKGKAUMVDRRL-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}methoxy)acetamide
• IUPAC传统名: 2-({[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]carbamoyl}methoxy)acetamide
• 别名: 2-(2-amino-2-oxoethoxy)-N-[(3R*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.603768
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7786486
• LogD (pH = 7.4): -1.5852607
• Log P: -1.4527658
• 摩尔折射率: 84.7689 cm^3
• 极化性: 33.200737 Å^3
• 极化表面积: 113.34 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: 3
• Log P: -0.79
• LOG S: -2.19
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 8