2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 658277
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-18-7-2-5-15(14(18)21)6-8-19(10-15)13(20)4-3-11-9-12(16)17-22-11/h9H,2-8,10H2,1H3
• InChIKey: JJNZMBWDYCBRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-chloroisoxazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6007419
• LogD (pH = 7.4): 0.6007422
• Log P: 0.6007422
• 摩尔折射率: 83.5347 cm^3
• 极化性: 31.445341 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.99
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3