1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 691067
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H30N4O2/c1-21-6-3-4-8-25(21)24-11-9-22(10-12-24)19-31-16-13-28(14-17-31)26(33)32(27(34)30(28)2)20-23-7-5-15-29-18-23/h3-12,15,18H,13-14,16-17,19-20H2,1-2H3
• InChIKey: MWPQVGRNZXLINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(2'-methyl-4-biphenylyl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4061187
• LogD (pH = 7.4): 2.100011
• Log P: 3.6440055
• 摩尔折射率: 133.5761 cm^3
• 极化性: 52.65706 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5