8-(2-ethylbutyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 433625
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)CC)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1)CC
• InChI: InChI=1S/C27H36N4O2/c1-3-22(4-2)20-29-18-14-27(15-19-29)25(32)30(21-24-12-8-9-16-28-24)26(33)31(27)17-13-23-10-6-5-7-11-23/h5-12,16,22H,3-4,13-15,17-21H2,1-2H3
• InChIKey: OSPXAJTYCRTTOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.516739
• LogD (pH = 7.4): 1.4987382
• Log P: 3.9869323
• 摩尔折射率: 130.5777 cm^3
• 极化性: 50.976414 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.62
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7