8-(5-chloro-2-methoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 438904
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-26-17-6-3-14(21)11-16(17)19(25)22-10-2-8-20(12-22)9-7-18(24)23(13-20)15-4-5-15/h3,6,11,15H,2,4-5,7-10,12-13H2,1H3
• InChIKey: ONBKZHGYWUCJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-methoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloro-2-methoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-chloro-2-methoxybenzoyl)-2-cyclopropyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2236266
• LogD (pH = 7.4): 2.223627
• Log P: 2.223627
• 摩尔折射率: 100.4171 cm^3
• 极化性: 38.70092 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.29
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3