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

• ChemBase编号: 745217
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H31N3O2/c1-4-18(3)25-15-13-24(14-16-25)22(28)26(23(29)27(24)5-2)17-20-11-8-10-19-9-6-7-12-21(19)20/h6-12,18H,4-5,13-17H2,1-3H3
• InChIKey: UYYDBHATQVZKJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24890967
• LogD (pH = 7.4): 1.577646
• Log P: 3.6187482
• 摩尔折射率: 115.8332 cm^3
• 极化性: 46.121387 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3