8-(2-methoxypyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 491681
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-16-19(17-6-4-3-5-7-17)15-22(24)9-12-25(13-10-22)21(26)18-8-11-23-20(14-18)27-2/h3-8,11,14,19H,9-10,12-13,15-16H2,1-2H3
• InChIKey: SKSXPXGTGKIDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-methoxypyridine-4-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(2-methoxyisonicotinoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0788144
• LogD (pH = 7.4): 0.057822812
• Log P: 2.3455012
• 摩尔折射率: 106.9979 cm^3
• 极化性: 40.94442 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3