6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 535251
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1CCOCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H36N2O3/c29-23(27-19-26(10-4-5-11-26)21-6-2-1-3-7-21)22-18-25(22)12-14-28(15-13-25)24(30)20-8-16-31-17-9-20/h1-3,6-7,20,22H,4-5,8-19H2,(H,27,29)
• InChIKey: HNLZGJPQOQVWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.776865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.632772
• LogD (pH = 7.4): 2.6327734
• Log P: 2.6327734
• 摩尔折射率: 120.9694 cm^3
• 极化性: 47.351967 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: 1.17
• LOG S: -4.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5