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

• ChemBase编号: 714323
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c1cccc2)OC)CCC(C)C
• InChI: InChI=1S/C26H35N3O3/c1-5-28-24(30)26(29(25(28)31)15-12-19(2)3)13-16-27(17-14-26)18-20-10-11-23(32-4)22-9-7-6-8-21(20)22/h6-11,19H,5,12-18H2,1-4H3
• InChIKey: IFPPNKDFEUTKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(4-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-8-[(4-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-[(4-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): 0.52659136
• LogD (pH = 7.4): 2.0688217
• Log P: 3.7760897
• 摩尔折射率: 127.0272 cm^3
• 极化性: 50.468735 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: 4.43
• LOG S: -4.54
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4