3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 514270
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2ncccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C26H37N5O3/c1-3-14-26(24(33)31(25(34)28-26)19-13-22-8-6-16-29(22)2)20-11-17-30(18-12-20)23(32)10-9-21-7-4-5-15-27-21/h4-5,7,9-10,15,20,22H,3,6,8,11-14,16-19H2,1-2H3,(H,28,34)/b10-9+
• InChIKey: MACHVWYNGKTXRH-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-5-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• 摩尔折射率: 131.9746 cm^3
• 极化性: 50.909077 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.576483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2112308
• LogD (pH = 7.4): 0.42676446
• Log P: 2.0191596

Provided by Chembridge

• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.02