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

• ChemBase编号: 701483
• 分子式: C26H42N4O3
• 平均质量: 458.63668
• 单一同位素质量: 458.32569122
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC2=CCCCC2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H42N4O3/c1-3-14-26(24(32)30(25(33)27-26)18-13-22-10-7-15-28(22)2)21-11-16-29(17-12-21)23(31)19-20-8-5-4-6-9-20/h8,21-22H,3-7,9-19H2,1-2H3,(H,27,33)
• InChIKey: YTFCDJFZKCAWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.713122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6524672
• LogD (pH = 7.4): 0.9483747
• Log P: 2.5402632
• 摩尔折射率: 130.7897 cm^3
• 极化性: 50.616 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.79
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6