3-(3-acetylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 325570
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14(23)15-5-3-6-16(13-15)17(24)22-11-7-19(8-12-22)18(25)20-9-4-10-21(19)2/h3,5-6,13H,4,7-12H2,1-2H3,(H,20,25)
• InChIKey: PBQZBZKXEHMPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(3-acetylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(3-acetylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.37
• LOG S: -2.7
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.6622095
• LogD (pH = 7.4): -0.28452572
• Log P: -0.1330094
• 摩尔折射率: 96.5234 cm^3
• 极化性: 36.599525 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.848094
• 质子受体: 4
• 质子供体: 1