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

• ChemBase编号: 736025
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCn1nccc1)C)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCn1cccn1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c1-22(11-16-31-15-6-14-29-31)30-17-12-28(13-18-30)26(34)32(27(35)33(28)19-20-36-2)21-24-9-5-8-23-7-3-4-10-25(23)24/h3-10,14-15,22H,11-13,16-21H2,1-2H3
• InChIKey: QWJAVAGQGMUNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-[4-(pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.09
• 极化表面积: 70.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75228494
• LogD (pH = 7.4): 0.55577195
• Log P: 2.625175
• 摩尔折射率: 150.7133 cm^3
• 极化性: 54.9521 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9