9-(5-chloro-2-hydroxybenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 646638
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)O
• InChI: InChI=1S/C21H27ClN2O3/c22-15-5-6-18(25)17(13-15)20(27)23-11-9-21(10-12-23)8-7-19(26)24(14-21)16-3-1-2-4-16/h5-6,13,16,25H,1-4,7-12,14H2
• InChIKey: UWWQGLRSVGJGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2-hydroxybenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-2-hydroxybenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-chloro-2-hydroxybenzoyl)-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.647436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4579031
• LogD (pH = 7.4): 3.2680886
• Log P: 3.4609628
• 摩尔折射率: 105.2908 cm^3
• 极化性: 40.465267 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: 3.28
• LOG S: -4.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2