3-[2-(4-propanoylphenoxy)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 783062
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C21H28N2O4/c1-2-18(24)16-3-5-17(6-4-16)27-15-20(26)23-13-10-21(11-14-23)8-7-19(25)22-12-9-21/h3-6H,2,7-15H2,1H3,(H,22,25)
• InChIKey: GFUKYGRFDAMHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-propanoylphenoxy)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(4-propanoylphenoxy)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(4-propionylphenoxy)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.374002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1416792
• LogD (pH = 7.4): 1.1416792
• Log P: 1.1416792
• 摩尔折射率: 102.2715 cm^3
• 极化性: 39.654327 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.41
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5