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

• ChemBase编号: 556268
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)c1ccccc1)NCCCc1ccncc1
• InChI: InChI=1S/C29H37N3O2/c33-26(31-17-7-8-23-11-18-30-19-12-23)25-22-28(25)15-20-32(21-16-28)27(34)29(13-5-2-6-14-29)24-9-3-1-4-10-24/h1,3-4,9-12,18-19,25H,2,5-8,13-17,20-22H2,(H,31,33)
• InChIKey: HPPGJCKFTRENLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-phenylcyclohexanecarbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(1-phenylcyclohexanecarbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1-phenylcyclohexyl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.415106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.956898
• LogD (pH = 7.4): 4.071856
• Log P: 4.0735993
• 摩尔折射率: 134.1915 cm^3
• 极化性: 52.40494 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: 2.66
• LOG S: -6.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7