5-(3-methylbutyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 438402
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(cco2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C25H32N4O4/c1-17(2)7-11-25(23(31)29(24(32)27-25)16-20-6-4-5-12-26-20)19-8-13-28(14-9-19)22(30)21-18(3)10-15-33-21/h4-6,10,12,15,17,19H,7-9,11,13-14,16H2,1-3H3,(H,27,32)
• InChIKey: IJQRXJKSFQPBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.090426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8301873
• LogD (pH = 7.4): 2.8469656
• Log P: 2.8472729
• 摩尔折射率: 123.2524 cm^3
• 极化性: 47.268417 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.21
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6