8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 334951
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OCCO)CCC(C)C)C(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C24H37N3O4/c1-18(2)9-12-26-23(30)27(19(3)4)22(29)24(26)10-13-25(14-11-24)17-20-5-7-21(8-6-20)31-16-15-28/h5-8,18-19,28H,9-17H2,1-4H3
• InChIKey: QYRFJSNMQPYASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-hydroxyethoxy)benzyl]-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33639285
• LogD (pH = 7.4): 1.4198709
• Log P: 2.5130858
• 摩尔折射率: 121.2881 cm^3
• 极化性: 47.260456 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7