3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 388594
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2c3c(C(=O)C2)cccc3)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C27H38N4O4/c1-18(2)9-12-27(25(34)31(26(35)28-27)16-15-29(3)4)19-10-13-30(14-11-19)24(33)22-17-23(32)21-8-6-5-7-20(21)22/h5-8,18-19,22H,9-17H2,1-4H3,(H,28,35)
• InChIKey: WTBNTIKPCHTJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-oxo-1,2-dihydroindene-1-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.4954195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76135814
• LogD (pH = 7.4): 0.9858066
• Log P: 2.1324487
• 摩尔折射率: 134.5573 cm^3
• 极化性: 52.029247 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6