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

• ChemBase编号: 522026
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C
• InChI: InChI=1S/C20H27N3O3S/c1-21-19(25)23(13-15-3-5-17(26-2)6-4-15)18(24)20(21)8-10-22(11-9-20)16-7-12-27-14-16/h3-6,16H,7-14H2,1-2H3
• InChIKey: BBOHFJSXKGKFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8012309
• LogD (pH = 7.4): -0.26802513
• Log P: 1.4556798
• 摩尔折射率: 107.1479 cm^3
• 极化性: 41.612568 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.1
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3