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

• ChemBase编号: 578290
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)CCc1ccccc1
• InChI: InChI=1S/C22H33N3O4/c1-18(17-29-3)23-13-10-22(11-14-23)20(26)24(21(27)25(22)15-16-28-2)12-9-19-7-5-4-6-8-19/h4-8,18H,9-17H2,1-3H3
• InChIKey: NZJBRPKSGLXDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(2-methoxy-1-methylethyl)-3-(2-phenylethyl)-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): -1.5312351
• LogD (pH = 7.4): 0.12526482
• Log P: 1.5878433
• 摩尔折射率: 112.2038 cm^3
• 极化性: 43.67356 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7