5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 839831
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C27H36N4O5/c1-18(2)8-11-27(24(34)31(25(35)29-27)17-20-7-5-6-12-28-20)19-9-13-30(14-10-19)23(33)22-15-21(32)16-26(3,4)36-22/h5-7,12,15,18-19H,8-11,13-14,16-17H2,1-4H3,(H,29,35)
• InChIKey: FWUXSHOCCVTXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.139739
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1440642
• LogD (pH = 7.4): 2.1608527
• Log P: 2.1611505
• 摩尔折射率: 134.5801 cm^3
• 极化性: 51.947453 Å^3
• 极化表面积: 108.91 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.97
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 6