8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 701987
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-33-16-15-30-26(32)29(12-9-21-5-3-2-4-6-21)25(31)27(30)10-13-28(14-11-27)20-22-7-8-23-24(19-22)35-18-17-34-23/h2-8,19H,9-18,20H2,1H3
• InChIKey: ZUQVCFQJGVQUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methoxyethyl)-3-(2-phenylethyl)-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): -0.17448331
• LogD (pH = 7.4): 1.5996318
• Log P: 2.4558494
• 摩尔折射率: 132.3115 cm^3
• 极化性: 51.35643 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.7
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7