7-cyclohexyl-2-(3-hydroxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 547467
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c24-18-9-4-6-16(14-18)19(25)22-13-11-21(15-22)10-5-12-23(20(21)26)17-7-2-1-3-8-17/h4,6,9,14,17,24H,1-3,5,7-8,10-13,15H2
• InChIKey: BURZEPUNLGFGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(3-hydroxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(3-hydroxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-(3-hydroxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.818227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7186432
• LogD (pH = 7.4): 2.7026894
• Log P: 2.7188525
• 摩尔折射率: 100.5378 cm^3
• 极化性: 38.574528 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.11
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2