3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 373404
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c3c(sc2)CCCC3)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C27H31N3O3S/c1-27(25(32)30(26(33)28-27)20-14-17-6-2-3-7-18(17)15-20)19-10-12-29(13-11-19)24(31)22-16-34-23-9-5-4-8-21(22)23/h2-3,6-7,16,19-20H,4-5,8-15H2,1H3,(H,28,33)
• InChIKey: ZLBDJZKFHFWWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.32338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.464578
• LogD (pH = 7.4): 4.4645276
• Log P: 4.464579
• 摩尔折射率: 132.4857 cm^3
• 极化性: 50.239784 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -7.93
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3