7-cyclohexyl-2-(4,6-dihydroxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 609117
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2c(cc(nc2)O)O)CC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H27N3O4/c24-16-11-17(25)21-12-15(16)18(26)22-10-8-20(13-22)7-4-9-23(19(20)27)14-5-2-1-3-6-14/h11-12,14H,1-10,13H2,(H2,21,24,25)
• InChIKey: SUNWBHMXODSWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(4,6-dihydroxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(4,6-dihydroxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4,6-dihydroxypyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.804806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4418569
• LogD (pH = 7.4): 2.425676
• Log P: 2.4420724
• 摩尔折射率: 100.6753 cm^3
• 极化性: 38.33517 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.49
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 2