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

• ChemBase编号: 344904
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1OC)cccc3)CC2)CCC(C)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1CN1CCC3(CC1)N(CCC(C)C)C(=O)N(C3=O)C(C)C)cccc2
• InChI: InChI=1S/C27H37N3O3/c1-19(2)12-15-29-26(32)30(20(3)4)25(31)27(29)13-16-28(17-14-27)18-23-22-9-7-6-8-21(22)10-11-24(23)33-5/h6-11,19-20H,12-18H2,1-5H3
• InChIKey: LILGLUNCHPCJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-[(2-methoxy-1-naphthyl)methyl]-1-(3-methylbutyl)-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): 1.0298318
• LogD (pH = 7.4): 2.6555882
• Log P: 4.1926646
• 摩尔折射率: 131.446 cm^3
• 极化性: 52.30964 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: 4.74
• LOG S: -4.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4