5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 779437
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H38N4O3/c1-4-12-24(19-9-14-27(15-10-19)17-21-8-7-18(2)31-21)22(29)28(23(30)25-24)16-11-20-6-5-13-26(20)3/h7-8,19-20H,4-6,9-17H2,1-3H3,(H,25,30)
• InChIKey: MFMJSAISMJCGFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5363295
• LogD (pH = 7.4): -0.1657101
• Log P: 2.4011257
• 摩尔折射率: 122.0444 cm^3
• 极化性: 47.235256 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.75
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6