8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 334976
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)O)CC2)CCC(C)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C)O
• InChI: InChI=1S/C23H35N3O4/c1-16(2)8-11-25-22(29)26(17(3)4)21(28)23(25)9-12-24(13-10-23)15-18-14-19(30-5)6-7-20(18)27/h6-7,14,16-17,27H,8-13,15H2,1-5H3
• InChIKey: UKQBRVAEHDCCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-5-methoxybenzyl)-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.538486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27173448
• LogD (pH = 7.4): 1.329306
• Log P: 2.2872696
• 摩尔折射率: 116.9767 cm^3
• 极化性: 45.40551 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.92
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4