8-(2-hydroxyethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 423260
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCO)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CCO)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H31N3O4/c1-31-16-4-11-27-23(30)26(18-19-7-8-20-5-2-3-6-21(20)17-19)22(29)24(27)9-12-25(13-10-24)14-15-28/h2-3,5-8,17,28H,4,9-16,18H2,1H3
• InChIKey: GDXJJLPTBGDTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-hydroxyethyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxyethyl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.5932455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5943948
• LogD (pH = 7.4): 0.15516217
• Log P: 1.2889171
• 摩尔折射率: 119.5944 cm^3
• 极化性: 47.403553 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7