N-benzyl-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 369726
• 分子式: C26H28N2O
• 平均质量: 384.51332
• 单一同位素质量: 384.22016353
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C26H28N2O/c29-25(27-18-20-7-2-1-3-8-20)24-17-26(24)13-15-28(16-14-26)19-22-11-6-10-21-9-4-5-12-23(21)22/h1-12,24H,13-19H2,(H,27,29)
• InChIKey: CTNPGCIWMJAERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-benzyl-6-(naphthalen-1-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-benzyl-6-(1-naphthylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.776485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8789523
• LogD (pH = 7.4): 2.225812
• Log P: 4.241777
• 摩尔折射率: 117.9858 cm^3
• 极化性: 47.229496 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.53
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5