1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 647457
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H37N3O5/c1-20(24-9-8-21(2)35-24)10-13-28-14-11-27(12-15-28)25(31)29(26(32)30(27)16-17-33-3)19-22-6-5-7-23(18-22)34-4/h5-9,18,20H,10-17,19H2,1-4H3
• InChIKey: DCLRJBYTURIAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[3-(5-methyl-2-furyl)butyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.536809
• LogD (pH = 7.4): 1.021736
• Log P: 2.6984875
• 摩尔折射率: 134.5845 cm^3
• 极化性: 51.808765 Å^3
• 极化表面积: 75.46 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: 3.33
• LOG S: -4.36
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 8