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

• ChemBase编号: 447452
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H33N3O3S/c1-32-16-15-29-25(31)28(19-21-7-4-6-20-5-2-3-8-23(20)21)24(30)26(29)11-13-27(14-12-26)22-9-17-33-18-10-22/h2-8,22H,9-19H2,1H3
• InChIKey: YXJWLZNACZEBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6324313
• LogD (pH = 7.4): 0.58862513
• Log P: 2.7717195
• 摩尔折射率: 132.8898 cm^3
• 极化性: 52.806828 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5