2-cyclopropyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556096
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H26N2O3/c1-14-3-6-16(17(23)11-14)19(25)21-10-2-8-20(12-21)9-7-18(24)22(13-20)15-4-5-15/h3,6,11,15,23H,2,4-5,7-10,12-13H2,1H3
• InChIKey: ZKCLQKFWDZASLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.277918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6363907
• LogD (pH = 7.4): 2.5834932
• Log P: 2.6371098
• 摩尔折射率: 96.1712 cm^3
• 极化性: 36.662437 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: 1.59
• LOG S: -2.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2