3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 346108
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(N(CCC3)C)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H36N4O2/c1-29(27(34)33(28(35)30-29)25-17-21-6-3-4-7-22(21)18-25)24-11-14-32(15-12-24)19-20-9-10-26-23(16-20)8-5-13-31(26)2/h3-4,6-7,9-10,16,24-25H,5,8,11-15,17-19H2,1-2H3,(H,30,35)
• InChIKey: NFWKPOBPIVRWMG-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-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-5-{1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.697032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1954982
• LogD (pH = 7.4): 2.8726158
• Log P: 4.3353486
• 摩尔折射率: 139.9697 cm^3
• 极化性: 53.315758 Å^3
• 极化表面积: 55.89 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: 4.39
• LOG S: -7.02
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4