8-(butan-2-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 841183
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccccc1)C(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)C(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-5-18(4)23-15-12-22(13-16-23)20(26)25(17(2)3)21(27)24(22)14-11-19-9-7-6-8-10-19/h6-10,17-18H,5,11-16H2,1-4H3
• InChIKey: XVESWIHSMFIITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-isopropyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.035330784
• LogD (pH = 7.4): 1.2934058
• Log P: 3.3345077
• 摩尔折射率: 108.5568 cm^3
• 极化性: 42.27966 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4