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

• ChemBase编号: 438878
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)CCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-23(10-18-31-21-6-2-1-3-7-21)28-16-11-25(12-17-28)19-22(25)24(30)27-13-4-5-20-8-14-26-15-9-20/h1-3,6-9,14-15,22H,4-5,10-13,16-19H2,(H,27,30)
• InChIKey: XHMFDFKXHWOKQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.491348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9074944
• LogD (pH = 7.4): 2.0224516
• Log P: 2.0241952
• 摩尔折射率: 119.0548 cm^3
• 极化性: 46.441032 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9