7-(pyridin-3-ylmethyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 372384
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(C(=O)CC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)9-14(24)23-8-5-16(12-23)4-2-7-22(15(16)25)11-13-3-1-6-21-10-13/h1,3,6,10H,2,4-5,7-9,11-12H2
• InChIKey: CIVWVHZRFQGKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-ylmethyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(pyridin-3-ylmethyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-pyridinylmethyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.863077
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86846006
• LogD (pH = 7.4): 0.9395774
• Log P: 0.9407365
• 摩尔折射率: 84.8873 cm^3
• 极化性: 31.84949 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3