8-(but-3-en-1-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 500005
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CC2)CCC=C)C
• Canonical SMILES: C=CCCN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H26N2O/c1-3-4-12-21-13-10-19(11-14-21)15-17(18(22)20(19)2)16-8-6-5-7-9-16/h3,5-9,17H,1,4,10-15H2,2H3
• InChIKey: UOIODPJJQLATLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(but-3-en-1-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(but-3-en-1-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-buten-1-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0502993
• LogD (pH = 7.4): 0.34543929
• Log P: 2.291343
• 摩尔折射率: 91.0825 cm^3
• 极化性: 35.325783 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4