3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 383357
• 分子式: C25H28FN5O3
• 平均质量: 465.5199232
• 单一同位素质量: 465.217618
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ncc(nc2)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C25H28FN5O3/c1-16-13-28-21(14-27-16)22(32)30-10-8-19(9-11-30)25(12-17-4-6-20(26)7-5-17)23(33)31(24(34)29-25)15-18-2-3-18/h4-7,13-14,18-19H,2-3,8-12,15H2,1H3,(H,29,34)
• InChIKey: MWNXSMRLPHMNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-5-{1-[(5-methyl-2-pyrazinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.454463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6481284
• LogD (pH = 7.4): 1.6477561
• Log P: 1.6481346
• 摩尔折射率: 122.2953 cm^3
• 极化性: 46.64562 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.68
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6