9-(2-amino-2-methylpropanoyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 578752
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)C(N)(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(N)(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-15-21(10-12-24(13-11-21)19(26)20(2,3)22)14-17(18(23)25)16-8-6-5-7-9-16/h5-9,17H,4,10-15,22H2,1-3H3
• InChIKey: LQFNTRZMVZEKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-2-methylpropanoyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-2-methylpropanoyl)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2-methylalanyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Log P: 1.4126056
• 摩尔折射率: 103.4064 cm^3
• 极化性: 40.43544 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.367943
• LogD (pH = 7.4): 0.15950713

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1