3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propyl-5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 471942
• 分子式: C25H39N5O4
• 平均质量: 473.60826
• 单一同位素质量: 473.30020475
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2noc(c2)CCC)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1noc(c1)CCC
• InChI: InChI=1S/C25H39N5O4/c1-4-7-20-17-21(27-34-20)22(31)29-14-9-18(10-15-29)25(12-5-2)23(32)30(24(33)26-25)16-11-19-8-6-13-28(19)3/h17-19H,4-16H2,1-3H3,(H,26,33)
• InChIKey: LPLCCNPZAAKFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.159528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7777622
• LogD (pH = 7.4): 0.8230073
• Log P: 2.4149613
• 摩尔折射率: 130.1776 cm^3
• 极化性: 49.560097 Å^3
• 极化表面积: 98.99 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.04
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 5