5-methyl-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 372080
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C/C(=C/C)/C)CC1)C)Cc1cscc1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)\C
• InChI: InChI=1S/C19H27N3O2S/c1-4-14(2)11-21-8-5-16(6-9-21)19(3)17(23)22(18(24)20-19)12-15-7-10-25-13-15/h4,7,10,13,16H,5-6,8-9,11-12H2,1-3H3,(H,20,24)/b14-4+
• InChIKey: WZVDCCPTJPIHHO-LNKIKWGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7363205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33362904
• LogD (pH = 7.4): 1.3312892
• Log P: 2.771746
• 摩尔折射率: 101.5071 cm^3
• 极化性: 38.8511 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5