8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 412474
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H24N2O2/c1-16-19(18(8-12-22-16)17-6-3-2-4-7-17)20(24)23-13-10-21(11-14-23)9-5-15-25-21/h2-4,6-8,12H,5,9-11,13-15H2,1H3
• InChIKey: FVKMHYPZGBOQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(2-methyl-4-phenylpyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0171018
• LogD (pH = 7.4): 2.1213927
• Log P: 2.1229136
• 摩尔折射率: 98.4067 cm^3
• 极化性: 38.961887 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.28
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2