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

• ChemBase编号: 465470
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)Cc1cccnc1)C
• InChI: InChI=1S/C27H34N4O4/c1-20(2)7-11-31-26(33)30(19-22-4-3-10-28-17-22)25(32)27(31)8-12-29(13-9-27)18-21-5-6-23-24(16-21)35-15-14-34-23/h3-6,10,16-17,20H,7-9,11-15,18-19H2,1-2H3
• InChIKey: UNUXMOOXACDZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09465636
• LogD (pH = 7.4): 1.7501898
• Log P: 2.6074095
• 摩尔折射率: 132.7783 cm^3
• 极化性: 51.600693 Å^3

Provided by Chembridge

• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.81