8-(butan-2-yl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 730024
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H33N3O3/c1-4-19(2)26-14-12-25(13-15-26)23(29)27(24(30)28(25)16-17-31-3)18-21-10-7-9-20-8-5-6-11-22(20)21/h5-11,19H,4,12-18H2,1-3H3
• InChIKey: XXCXDUZZRGBXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15487348
• LogD (pH = 7.4): 1.1738638
• Log P: 3.2149646
• 摩尔折射率: 122.1281 cm^3
• 极化性: 48.63791 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5