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

• ChemBase编号: 704581
• 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)C1CCSC1)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C1CSCC1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O4S/c1-29-15-14-25-21(27)23(9-12-24(13-10-23)19-8-16-31-17-19)26(22(25)28)11-7-18-3-5-20(30-2)6-4-18/h3-6,19H,7-17H2,1-2H3
• InChIKey: RJJOKMJFYKBEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-8-(tetrahydro-3-thienyl)-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): -1.5323023
• LogD (pH = 7.4): 0.03237824
• Log P: 1.6973655
• 摩尔折射率: 122.9464 cm^3
• 极化性: 47.83697 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: 1.65
• LOG S: -3.04
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6