6-(2-cyclopentyl-2-phenylacetyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 632634
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C(c1ccccc1)C1CCCC1)NCc1ccco1
• InChI: InChI=1S/C26H32N2O3/c29-24(27-18-21-11-6-16-31-21)22-17-26(22)12-14-28(15-13-26)25(30)23(20-9-4-5-10-20)19-7-2-1-3-8-19/h1-3,6-8,11,16,20,22-23H,4-5,9-10,12-15,17-18H2,(H,27,29)
• InChIKey: ZCJPDDSRFHJXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-cyclopentyl-2-phenylacetyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-cyclopentyl-2-phenylacetyl)-N-(furan-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[cyclopentyl(phenyl)acetyl]-N-(2-furylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3492923
• LogD (pH = 7.4): 3.349293
• Log P: 3.3492932
• 摩尔折射率: 119.4309 cm^3
• 极化性: 46.477123 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.35
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6