5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 363370
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C22H31N3O3S/c1-20(2)16(21(20,3)4)17(26)24-9-6-15(7-10-24)22(5)18(27)25(19(28)23-22)12-14-8-11-29-13-14/h8,11,13,15-16H,6-7,9-10,12H2,1-5H3,(H,23,28)
• InChIKey: ODAKGYQZRBPJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.631379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.59132
• LogD (pH = 7.4): 2.5912974
• Log P: 2.5913227
• 摩尔折射率: 112.1067 cm^3
• 极化性: 43.60128 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4