N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-2-yl]acetamide

• ChemBase编号: 357297
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: O=C([C@H](Cc1nc[nH]c1)NC(=O)C)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-13(24)21-16(10-15-11-19-12-20-15)18(26)23-8-4-14(5-9-23)17(25)22-6-2-3-7-22/h11-12,14,16H,2-10H2,1H3,(H,19,20)(H,21,24)/t16-/m0/s1
• InChIKey: FJJBVHLRBMKFGN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-2-yl]acetamide
• 别名: N-{(1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.341996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.214763
• LogD (pH = 7.4): -1.4827336
• Log P: -1.4324578
• 摩尔折射率: 96.0912 cm^3
• 极化性: 36.994427 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.58
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5