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

• ChemBase编号: 519372
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H33N3O3/c1-18(2)26-21(27)23(11-14-24(15-12-23)20-9-16-29-17-10-20)25(22(26)28)13-8-19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3
• InChIKey: VGLNHALKFQCDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxan-4-yl)-1-(2-phenylethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-(oxan-4-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-phenylethyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -1.3778582
• LogD (pH = 7.4): -0.07063472
• Log P: 1.9997883
• 摩尔折射率: 113.3409 cm^3
• 极化性: 44.08518 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4