2-cyclopentyl-8-(2,3-dihydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 718332
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(c1c(c(O)ccc1)O)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C21H28N2O4/c24-17-8-3-7-16(19(17)26)20(27)22-12-4-10-21(13-22)11-9-18(25)23(14-21)15-5-1-2-6-15/h3,7-8,15,24,26H,1-2,4-6,9-14H2
• InChIKey: NTZABBHOZAPZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(2,3-dihydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2,3-dihydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(2,3-dihydroxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.294114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7085676
• LogD (pH = 7.4): 2.6575296
• Log P: 2.7092602
• 摩尔折射率: 102.3129 cm^3
• 极化性: 39.202835 Å^3
• 极化表面积: 81.08 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: 2.05
• LOG S: -3.09
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2