(3E)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pent-3-en-1-one

• ChemBase编号: 585065
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)C/C=C/C)CC2
• Canonical SMILES: C/C=C/CC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H28N2O/c1-3-4-10-19(23)22-13-11-20(12-14-22)15-18(16-21(20)2)17-8-6-5-7-9-17/h3-9,18H,10-16H2,1-2H3/b4-3+
• InChIKey: PCGOKOOUIDOXSA-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pent-3-en-1-one
• IUPAC传统名: (3E)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pent-3-en-1-one
• 别名: 1-methyl-8-[(3E)-3-pentenoyl]-3-phenyl-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): -0.9318113
• LogD (pH = 7.4): 0.16740389
• Log P: 2.4999645
• 摩尔折射率: 96.6531 cm^3
• 极化性: 37.0934 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3