2-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 631418
• 分子式: C14H15ClF3N3O
• 平均质量: 333.7366096
• 单一同位素质量: 333.08557446
• SMILES: c1(c(N2CC3(C(=O)NCCC3)CC2)ncc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C14H15ClF3N3O/c15-9-6-10(14(16,17)18)11(20-7-9)21-5-3-13(8-21)2-1-4-19-12(13)22/h6-7H,1-5,8H2,(H,19,22)
• InChIKey: WMOVFZUUNDLGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.843119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.66431
• LogD (pH = 7.4): 2.6681378
• Log P: 2.668201
• 摩尔折射率: 77.1379 cm^3
• 极化性: 28.225859 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2