2-cyclopropyl-8-(5-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 405941
• 分子式: C19H25FN2O3S
• 平均质量: 380.4768032
• 单一同位素质量: 380.15699189
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)C2CC2)CCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C19H25FN2O3S/c1-14-3-4-15(20)11-17(14)26(24,25)21-10-2-8-19(12-21)9-7-18(23)22(13-19)16-5-6-16/h3-4,11,16H,2,5-10,12-13H2,1H3
• InChIKey: KIMVBDRIGFLSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(5-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(5-fluoro-2-methylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(5-fluoro-2-methylphenyl)sulfonyl]-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): 2.1887672
• LogD (pH = 7.4): 2.1887674
• Log P: 2.1887674
• 摩尔折射率: 97.4862 cm^3
• 极化性: 38.211994 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2