3-[2-(2-hydroxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 538864
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1ccccc1O
• InChI: InChI=1S/C18H25N3O3/c1-20-10-4-9-19-17(24)18(20)7-11-21(12-8-18)16(23)13-14-5-2-3-6-15(14)22/h2-3,5-6,22H,4,7-13H2,1H3,(H,19,24)
• InChIKey: YNTJWZKQVLPANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[2-(2-hydroxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-hydroxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 9.298726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.247895
• LogD (pH = 7.4): -0.53324586
• Log P: -0.21742743
• 摩尔折射率: 92.1529 cm^3
• 极化性: 35.524902 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.5
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2