2-methyl-4-phenyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727531
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(F)(F)F)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)CCC(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c1-23-14-18(7-10-24(11-8-18)12-9-19(20,21)22)13-16(17(23)25)15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: YHBMNIPPAXPKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-4-phenyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-4-phenyl-9-(3,3,3-trifluoropropyl)-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): 0.032252938
• LogD (pH = 7.4): 1.8208264
• Log P: 2.848635
• 摩尔折射率: 91.7216 cm^3
• 极化性: 34.715824 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4