1-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)butan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 540064
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccc(cc1)OC)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)OC)C)Cc1cccnc1
• InChI: InChI=1S/C27H36N4O4/c1-21(6-7-22-8-10-24(35-3)11-9-22)29-15-12-27(13-16-29)25(32)30(20-23-5-4-14-28-19-23)26(33)31(27)17-18-34-2/h4-5,8-11,14,19,21H,6-7,12-13,15-18,20H2,1-3H3
• InChIKey: JKTNPBLHDLCSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)butan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[4-(4-methoxyphenyl)butan-2-yl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[3-(4-methoxyphenyl)-1-methylpropyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0265551
• LogD (pH = 7.4): 0.33472845
• Log P: 2.4285169
• 摩尔折射率: 134.6802 cm^3
• 极化性: 52.268 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.34
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8