1-methyl-3-phenyl-8-(pyridine-3-carbonyl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 531172
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-23-16-19(17-6-3-2-4-7-17)14-21(23)9-12-24(13-10-21)20(25)18-8-5-11-22-15-18/h2-8,11,15,19H,9-10,12-14,16H2,1H3
• InChIKey: NIQCCLZNAAWIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-8-(pyridine-3-carbonyl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-3-phenyl-8-(pyridine-3-carbonyl)-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-3-phenyl-8-(3-pyridinylcarbonyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Log P: 1.9087149
• 摩尔折射率: 100.2212 cm^3
• 极化性: 38.431564 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5191791
• LogD (pH = 7.4): -0.3743865

Provided by Chembridge

• Log P: 1.66
• LOG S: -3.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0