9-(3-hydroxy-4-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 602004
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H23N3O3/c1-12-3-4-13(11-14(12)21)15(22)20-8-5-17(6-9-20)16(23)18-7-10-19(17)2/h3-4,11,21H,5-10H2,1-2H3,(H,18,23)
• InChIKey: QJGRSHLRKPWLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxy-4-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(3-hydroxy-4-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(3-hydroxy-4-methylbenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 9.199353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7978079
• LogD (pH = 7.4): 0.36748233
• Log P: 0.4592394
• 摩尔折射率: 88.2773 cm^3
• 极化性: 33.401318 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.94
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1