1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 768882
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O4S/c1-29-13-12-26-22(28)25(17-18-4-3-5-20(16-18)30-2)21(27)23(26)8-10-24(11-9-23)19-6-14-31-15-7-19/h3-5,16,19H,6-15,17H2,1-2H3
• InChIKey: WUIYMYUQNIYBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -1.7795794
• LogD (pH = 7.4): -0.5585229
• Log P: 1.6245716
• 摩尔折射率: 122.9028 cm^3
• 极化性: 47.83441 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.18
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5