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

• ChemBase编号: 660884
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O5/c1-33-14-4-11-30-25(32)29(19-21-5-2-3-10-27-21)24(31)26(30)8-12-28(13-9-26)18-20-6-7-22-23(17-20)35-16-15-34-22/h2-3,5-7,10,17H,4,8-9,11-16,18-19H2,1H3
• InChIKey: KVTAENZGUPKOJY-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-methoxypropyl)-3-(pyridin-2-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-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5564705
• LogD (pH = 7.4): 0.2345094
• Log P: 1.0909474
• 摩尔折射率: 129.7428 cm^3
• 极化性: 50.47281 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7