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

• ChemBase编号: 648844
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/C)/C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/C)/C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-4-19(3)17-26-15-13-25(14-16-26)23(29)27(24(30)28(25)5-2)18-21-11-8-10-20-9-6-7-12-22(20)21/h4,6-12H,5,13-18H2,1-3H3/b19-4+
• InChIKey: JGBHEUVEZIBQEU-RMOCHZDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(2E)-2-methylbut-2-en-1-yl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(2E)-2-methylbut-2-en-1-yl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(2E)-2-methyl-2-buten-1-yl]-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): 0.5994357
• LogD (pH = 7.4): 2.2762356
• Log P: 3.684089
• 摩尔折射率: 121.26 cm^3
• 极化性: 47.730785 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: 4.04
• LOG S: -4.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4