1-ethyl-3-(naphthalen-1-ylmethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 728721
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(C(=O)N2CC)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H33N3O3/c1-3-20-36-27-15-8-6-11-25(27)21-31-18-16-30(17-19-31)28(34)32(29(35)33(30)4-2)22-24-13-9-12-23-10-5-7-14-26(23)24/h3,5-15H,1,4,16-22H2,2H3
• InChIKey: PQUYZBGQRPYJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(naphthalen-1-ylmethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(allyloxy)benzyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8855659
• LogD (pH = 7.4): 3.6561346
• Log P: 4.6208944
• 摩尔折射率: 142.3803 cm^3
• 极化性: 56.155037 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7