1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 427082
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C1OCCCC1)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H27N3O3S/c1-2-22-18(24)20-17(23)19(22)8-10-21(11-9-19)13-14-6-7-16(26-14)15-5-3-4-12-25-15/h6-7,15H,2-5,8-13H2,1H3,(H,20,23,24)
• InChIKey: AJPBYGHPKUBNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.472987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9428764
• LogD (pH = 7.4): 0.80515206
• Log P: 1.7954624
• 摩尔折射率: 100.8482 cm^3
• 极化性: 39.091476 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.92
• LOG S: -3.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4