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

• ChemBase编号: 588752
• 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(CC2)C/C=C/c1ccccc1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H33N3O3/c1-36-22-21-33-29(35)32(23-26-14-7-13-25-12-5-6-15-27(25)26)28(34)30(33)16-19-31(20-17-30)18-8-11-24-9-3-2-4-10-24/h2-15H,16-23H2,1H3/b11-8+
• InChIKey: XGLDCMBKFIAXAB-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(1-naphthylmethyl)-8-[(2E)-3-phenyl-2-propen-1-yl]-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): 1.482774
• LogD (pH = 7.4): 3.2501748
• Log P: 4.253448
• 摩尔折射率: 143.3679 cm^3
• 极化性: 56.25062 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: 4.41
• LOG S: -5.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7