6-[2-(naphthalen-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 434634
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccc2c1cccc2)NCCCc1ccncc1
• InChI: InChI=1S/C28H31N3O2/c32-26(19-23-8-3-7-22-6-1-2-9-24(22)23)31-17-12-28(13-18-31)20-25(28)27(33)30-14-4-5-21-10-15-29-16-11-21/h1-3,6-11,15-16,25H,4-5,12-14,17-20H2,(H,30,33)
• InChIKey: DDHFHZOLBHQAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(naphthalen-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(naphthalen-1-yl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(1-naphthylacetyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.546393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9773946
• LogD (pH = 7.4): 3.092352
• Log P: 3.0940955
• 摩尔折射率: 129.5654 cm^3
• 极化性: 51.454674 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7