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

• ChemBase编号: 397766
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)O
• InChI: InChI=1S/C20H25ClN2O3/c21-15-3-4-17(24)16(11-15)19(26)22-9-7-20(8-10-22)6-5-18(25)23(13-20)12-14-1-2-14/h3-4,11,14,24H,1-2,5-10,12-13H2
• InChIKey: JISKPJQMMKBQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-chloro-2-hydroxybenzoyl)-2-(cyclopropylmethyl)-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): 2.8837788
• LogD (pH = 7.4): 2.693964
• Log P: 2.8868382
• 摩尔折射率: 100.8196 cm^3
• 极化性: 38.631157 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3