6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 454539
• 分子式: C28H38N2O2
• 平均质量: 434.61352
• 单一同位素质量: 434.29332847
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1=CCCCC1)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C28H38N2O2/c31-25(19-22-9-3-1-4-10-22)30-17-15-27(16-18-30)20-24(27)26(32)29-21-28(13-7-8-14-28)23-11-5-2-6-12-23/h2,5-6,9,11-12,24H,1,3-4,7-8,10,13-21H2,(H,29,32)
• InChIKey: RAXGOQMJMIULJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-cyclohexen-1-ylacetyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.757327
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1082907
• LogD (pH = 7.4): 4.1082916
• Log P: 4.1082916
• 摩尔折射率: 128.846 cm^3
• 极化性: 50.110455 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.32
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6