5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 704307
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C/C=C/c1occc1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C25H38N4O3/c1-3-13-25(20-10-16-28(17-11-20)15-5-8-22-9-6-19-32-22)23(30)29(24(31)26-25)18-12-21-7-4-14-27(21)2/h5-6,8-9,19-21H,3-4,7,10-18H2,1-2H3,(H,26,31)/b8-5+
• InChIKey: OHMSVFSCMJOCKA-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.626205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6521976
• LogD (pH = 7.4): 0.6779785
• Log P: 2.81148
• 摩尔折射率: 127.2133 cm^3
• 极化性: 48.986248 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.96
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7