8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 382239
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C20H29N3O4/c1-15(2)23-18(25)20(22(19(23)26)12-13-27-3)8-10-21(11-9-20)14-16-4-6-17(24)7-5-16/h4-7,15,24H,8-14H2,1-3H3
• InChIKey: XLSFNZIYNZEJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4605544
• LogD (pH = 7.4): 0.29001626
• Log P: 1.1636072
• 摩尔折射率: 103.1348 cm^3
• 极化性: 39.909256 Å^3
• 极化表面积: 73.32 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: 1.27
• LOG S: -2.62
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4