8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 835217
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-21(2)16-6-3-15(4-7-16)5-8-18(24)22-11-9-19(10-12-22)13-17(23)20-14-19/h3-4,6-7H,5,8-14H2,1-2H3,(H,20,23)
• InChIKey: DPAMACLJPKHGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[4-(dimethylamino)phenyl]propanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.514321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91846454
• LogD (pH = 7.4): 1.0188718
• Log P: 1.0203148
• 摩尔折射率: 95.6752 cm^3
• 极化性: 36.366215 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.98
• LOG S: -2.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4