3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 345348
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2nc[nH]c2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C24H27N5O3/c1-24(18-8-10-28(11-9-18)21(30)7-6-19-14-25-15-26-19)22(31)29(23(32)27-24)20-12-16-4-2-3-5-17(16)13-20/h2-7,14-15,18,20H,8-13H2,1H3,(H,25,26)(H,27,32)/b7-6+
• InChIKey: NXBZLLJTGXSHJI-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.458693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1536071
• LogD (pH = 7.4): 1.700584
• Log P: 1.7198919
• 摩尔折射率: 120.213 cm^3
• 极化性: 45.649776 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -6.24
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4