1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase编号: 849137
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CC)CC2
• Canonical SMILES: CCC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-3-17(21)20-11-9-18(10-12-20)13-16(14-19(18)2)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: YURBUZQBYOZMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 1-methyl-3-phenyl-8-propionyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4590269
• LogD (pH = 7.4): -0.35981187
• Log P: 1.9727488
• 摩尔折射率: 86.3345 cm^3
• 极化性: 33.63961 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2