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

• ChemBase编号: 401540
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCC1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H33N3O3/c1-32-17-5-14-29-25(31)28(19-20-10-11-21-6-2-3-7-22(21)18-20)24(30)26(29)12-15-27(16-13-26)23-8-4-9-23/h2-3,6-7,10-11,18,23H,4-5,8-9,12-17,19H2,1H3
• InChIKey: GHESEPCXAANZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclobutyl-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclobutyl-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclobutyl-1-(3-methoxypropyl)-3-(2-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): -0.3744692
• LogD (pH = 7.4): 1.1502423
• Log P: 2.8891523
• 摩尔折射率: 125.1143 cm^3
• 极化性: 49.747967 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: 3.0
• LOG S: -4.33
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6