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

• ChemBase编号: 558759
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)C)Cc1ccccc1
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-21-19(25)23(15-16-5-3-2-4-6-16)18(24)20(21)9-11-22(12-10-20)17-7-13-26-14-8-17/h2-6,17H,7-15H2,1H3
• InChIKey: YOMQWTUOGVOGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5854969
• LogD (pH = 7.4): -0.40615618
• Log P: 1.8292183
• 摩尔折射率: 105.3961 cm^3
• 极化性: 40.92652 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3