5-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 376071
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)Cc1cccs1)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C)C
• InChI: InChI=1S/C24H34N4O4S/c1-16(2)14-24(22(31)28(23(32)25-24)15-19-6-5-13-33-19)18-8-11-26(12-9-18)21(30)20-7-4-10-27(20)17(3)29/h5-6,13,16,18,20H,4,7-12,14-15H2,1-3H3,(H,25,32)/t20-,24?/m0/s1
• InChIKey: GFINJICGSRFOCG-QHELBMECSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-5-(2-methylpropyl)-3-(thiophen-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-5-isobutyl-3-(2-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.384016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7600896
• LogD (pH = 7.4): 1.7600456
• Log P: 1.7600902
• 摩尔折射率: 125.1043 cm^3
• 极化性: 48.53372 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.03
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5