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

• ChemBase编号: 434875
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C20H23N3O2S/c1-21-19(25)23(14-16-5-3-2-4-6-16)18(24)20(21)8-10-22(11-9-20)13-17-7-12-26-15-17/h2-7,12,15H,8-11,13-14H2,1H3
• InChIKey: RVZBSTYWDFQLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-(3-thienylmethyl)-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): -0.42935997
• LogD (pH = 7.4): 1.3137822
• Log P: 2.4814732
• 摩尔折射率: 102.6614 cm^3
• 极化性: 39.47348 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4