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

• ChemBase编号: 778561
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N4O4S/c1-29-12-11-26-21(28)25(15-17-4-3-5-18(14-17)30-2)20(27)22(26)6-9-24(10-7-22)16-19-23-8-13-31-19/h3-5,8,13-14H,6-7,9-12,15-16H2,1-2H3
• InChIKey: NIOXGGRUSRKWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44641998
• LogD (pH = 7.4): 1.0265933
• Log P: 1.2283436
• 摩尔折射率: 117.5977 cm^3
• 极化性: 45.54253 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.0
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6