3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 752862
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)c1ccccn1
• InChI: InChI=1S/C26H36N4O4/c1-24(2)20(25(24,3)4)21(31)29-13-10-17(11-14-29)26(19-9-5-6-12-27-19)22(32)30(23(33)28-26)16-18-8-7-15-34-18/h5-6,9,12,17-18,20H,7-8,10-11,13-16H2,1-4H3,(H,28,33)
• InChIKey: JJWMLSPNOMMXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.803984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0345025
• LogD (pH = 7.4): 2.04059
• Log P: 2.0408397
• 摩尔折射率: 125.9781 cm^3
• 极化性: 49.532936 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.96
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5