7-[2-chloro-5-(trifluoromethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 852920
• 分子式: C15H14ClF3N2O3
• 平均质量: 362.7314696
• 单一同位素质量: 362.06450466
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N2O3/c16-11-3-2-9(15(17,18)19)6-10(11)12(22)21-5-1-4-14(8-21)7-20-13(23)24-14/h2-3,6H,1,4-5,7-8H2,(H,20,23)
• InChIKey: VHPSTJPAHDBNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-chloro-5-(trifluoromethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-chloro-5-(trifluoromethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-chloro-5-(trifluoromethyl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.6022005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6120906
• LogD (pH = 7.4): 2.6118522
• Log P: 2.6120937
• 摩尔折射率: 79.8573 cm^3
• 极化性: 29.803247 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2