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

• ChemBase编号: 629138
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C18H25N3O4/c1-19-16(23)18(21(17(19)24)10-11-25-2)6-8-20(9-7-18)13-14-4-3-5-15(22)12-14/h3-5,12,22H,6-11,13H2,1-2H3
• InChIKey: ZHNZCMFRQNJBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0233862
• LogD (pH = 7.4): -0.25473657
• Log P: 0.41406086
• 摩尔折射率: 93.9674 cm^3
• 极化性: 36.237736 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4