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

• ChemBase编号: 325676
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)C)CCc1ccccc1
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-22-20(26)24(12-7-17-5-3-2-4-6-17)19(25)21(22)10-13-23(14-11-21)18-8-15-27-16-9-18/h2-6,18H,7-16H2,1H3
• InChIKey: TVZMMLUHDNCIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-(oxan-4-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(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): -2.1663551
• LogD (pH = 7.4): -0.9054509
• Log P: 1.2264054
• 摩尔折射率: 104.1735 cm^3
• 极化性: 40.405354 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4