2-(propan-2-yl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 743445
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O)C
• InChI: InChI=1S/C19H25F3N2O/c1-13(2)24-12-19(6-5-16(24)25)7-9-23(10-8-19)11-14-3-4-15(20)18(22)17(14)21/h3-4,13H,5-12H2,1-2H3
• InChIKey: LESMXNJTMHLSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-9-(2,3,4-trifluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4202477
• LogD (pH = 7.4): 2.8327796
• Log P: 3.0006747
• 摩尔折射率: 91.5794 cm^3
• 极化性: 34.60631 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3