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

• ChemBase编号: 330014
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)OCC)CCC(C)C)C(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C25H39N3O4/c1-7-32-22-16-20(8-9-21(22)31-6)17-26-14-11-25(12-15-26)23(29)28(19(4)5)24(30)27(25)13-10-18(2)3/h8-9,16,18-19H,7,10-15,17H2,1-6H3
• InChIKey: SWGOXJXQIDWVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-ethoxy-4-methoxyphenyl)methyl]-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-ethoxy-4-methoxybenzyl)-3-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7675763
• LogD (pH = 7.4): 2.541708
• Log P: 3.4023247
• 摩尔折射率: 126.2076 cm^3
• 极化性: 49.157307 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4