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

• ChemBase编号: 733167
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-16-18(17-7-4-3-5-8-17)15-22(24)10-13-25(14-11-22)21(26)19-9-6-12-23-20(19)27-2/h3-9,12,18H,10-11,13-16H2,1-2H3
• InChIKey: VAHGQXWRUPTZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxypyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-methoxypyridine-3-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2-methoxy-3-pyridinyl)carbonyl]-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): -1.0739284
• LogD (pH = 7.4): 0.085338116
• Log P: 2.3455012
• 摩尔折射率: 106.9979 cm^3
• 极化性: 40.94697 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: 2.62
• LOG S: -4.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3