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

• ChemBase编号: 623796
• 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(CC2)Cc1cc(O)ccc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccccn1)C
• InChI: InChI=1S/C24H30N4O3/c1-18(2)15-28-23(31)27(17-20-7-3-4-11-25-20)22(30)24(28)9-12-26(13-10-24)16-19-6-5-8-21(29)14-19/h3-8,11,14,18,29H,9-10,12-13,15-17H2,1-2H3
• InChIKey: IVPZCNTZPHJLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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: 9.453721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16092001
• LogD (pH = 7.4): 1.6245944
• Log P: 2.2936065
• 摩尔折射率: 118.6016 cm^3
• 极化性: 46.050674 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: 1.89
• LOG S: -3.84
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5