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

• ChemBase编号: 405652
• 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)Cc1cc(c2c(C)cccc2)ccc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C28H30N4O2/c1-21-7-3-4-11-25(21)24-10-5-8-22(17-24)19-31-15-12-28(13-16-31)26(33)32(27(34)30(28)2)20-23-9-6-14-29-18-23/h3-11,14,17-18H,12-13,15-16,19-20H2,1-2H3
• InChIKey: KPDQKBSTIZHVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[3-(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-{[3-(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-3-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): 0.35608596
• LogD (pH = 7.4): 2.005488
• Log P: 3.6440055
• 摩尔折射率: 133.5761 cm^3
• 极化性: 52.65731 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: -5.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5