N-[(4-phenyloxan-4-yl)methyl]-6-(thiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 477379
• 分子式: C25H30N2O3S
• 平均质量: 438.5823
• 单一同位素质量: 438.19771383
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cscc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H30N2O3S/c28-22(26-18-25(9-13-30-14-10-25)20-4-2-1-3-5-20)21-16-24(21)7-11-27(12-8-24)23(29)19-6-15-31-17-19/h1-6,15,17,21H,7-14,16,18H2,(H,26,28)
• InChIKey: COLCGRGGBAUROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-(thiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-(thiophene-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(3-thienylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.414933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5984554
• LogD (pH = 7.4): 2.5984561
• Log P: 2.5984564
• 摩尔折射率: 122.1445 cm^3
• 极化性: 46.92154 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5