8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 473455
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-15(11-14)17(21(2)3)18(24)22-9-7-19(8-10-22)12-16(23)20-13-19/h4-6,11,17H,7-10,12-13H2,1-3H3,(H,20,23)
• InChIKey: GZDLMEXXSCVKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(dimethylamino)(3-methylphenyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.573333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91773486
• LogD (pH = 7.4): 0.67498255
• Log P: 0.9747117
• 摩尔折射率: 94.7518 cm^3
• 极化性: 36.671875 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3