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

• ChemBase编号: 554005
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O3/c1-2-28-23(30)27(17-20-5-3-4-11-25-20)22(29)24(28)9-12-26(13-10-24)16-18-6-7-21-19(15-18)8-14-31-21/h3-7,11,15H,2,8-10,12-14,16-17H2,1H3
• InChIKey: UYRVOBWUJLDQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethyl-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-ethyl-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-ethyl-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): -1.1114771
• LogD (pH = 7.4): 0.6515747
• Log P: 1.8038558
• 摩尔折射率: 117.3979 cm^3
• 极化性: 45.317738 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.56
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4