8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 842170
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccn1)C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)16-30-25(32)29(18-22-5-3-4-11-27-22)24(31)26(30)9-12-28(13-10-26)17-20-6-7-23-21(15-20)8-14-33-23/h3-7,11,15,19H,8-10,12-14,16-18H2,1-2H3
• InChIKey: GLTVQHAXKWCKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): -0.22398177
• LogD (pH = 7.4): 1.5390701
• Log P: 2.691351
• 摩尔折射率: 126.3935 cm^3
• 极化性: 48.997738 Å^3
• 极化表面积: 65.98 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: 2.61
• LOG S: -3.8
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5