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

• ChemBase编号: 599687
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)OCCO2)CCC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-4-25-21(27)23(26(22(25)28)10-7-17(2)3)8-11-24(12-9-23)16-18-5-6-19-20(15-18)30-14-13-29-19/h5-6,15,17H,4,7-14,16H2,1-3H3
• InChIKey: BUAIQXZTJPZPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-(3-methylbutyl)-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): -0.17291701
• LogD (pH = 7.4): 1.6011982
• Log P: 2.4574165
• 摩尔折射率: 115.0712 cm^3
• 极化性: 44.754234 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4