8-[(2-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 386626
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(O)cccc1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1O)Cc1ccccn1)C
• InChI: InChI=1S/C24H30N4O3/c1-18(2)15-28-23(31)27(17-20-8-5-6-12-25-20)22(30)24(28)10-13-26(14-11-24)16-19-7-3-4-9-21(19)29/h3-9,12,18,29H,10-11,13-17H2,1-2H3
• InChIKey: ZQIGPAMCAIEHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxybenzyl)-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.284238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7777411
• LogD (pH = 7.4): 0.71619904
• Log P: 1.5087517
• 摩尔折射率: 118.6016 cm^3
• 极化性: 46.050884 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.96
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5