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

• ChemBase编号: 418352
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O4S/c1-29-12-11-26-22(28)25(16-18-4-3-5-20(14-18)30-2)21(27)23(26)7-9-24(10-8-23)15-19-6-13-31-17-19/h3-6,13-14,17H,7-12,15-16H2,1-2H3
• InChIKey: WVTWNDALWCCRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(3-thienylmethyl)-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): -0.60084206
• LogD (pH = 7.4): 1.1499213
• Log P: 2.2768264
• 摩尔折射率: 120.1681 cm^3
• 极化性: 46.389565 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.91
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6