6-[4-(4-methylphenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 550843
• 分子式: C30H33N3O2
• 平均质量: 467.60192
• 单一同位素质量: 467.25727731
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(c3ccc(cc3)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)C)NCCCc1ccncc1
• InChI: InChI=1S/C30H33N3O2/c1-22-4-6-24(7-5-22)25-8-10-26(11-9-25)29(35)33-19-14-30(15-20-33)21-27(30)28(34)32-16-2-3-23-12-17-31-18-13-23/h4-13,17-18,27H,2-3,14-16,19-21H2,1H3,(H,32,34)
• InChIKey: KSUBUBPBYPYGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methylphenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(4-methylphenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4'-methyl-4-biphenylyl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.335816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1683993
• LogD (pH = 7.4): 4.2833567
• Log P: 4.2851
• 摩尔折射率: 139.2412 cm^3
• 极化性: 54.6075 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: 3.07
• LOG S: -7.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7