6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 373666
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1cc(c3occc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)c1ccco1)NCCCc1ccncc1
• InChI: InChI=1S/C27H31N3O2/c31-26(29-12-2-5-21-8-13-28-14-9-21)24-19-27(24)10-15-30(16-11-27)20-22-4-1-6-23(18-22)25-7-3-17-32-25/h1,3-4,6-9,13-14,17-18,24H,2,5,10-12,15-16,19-20H2,(H,29,31)
• InChIKey: QZBFLKPSPVWUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(furan-2-yl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(2-furyl)benzyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.674155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31288552
• LogD (pH = 7.4): 2.1241925
• Log P: 3.4753296
• 摩尔折射率: 126.2618 cm^3
• 极化性: 50.24612 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8