4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 338896
• 分子式: C18H27ClN4O3
• 平均质量: 382.88498
• 单一同位素质量: 382.17716842
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H27ClN4O3/c1-3-22-9-8-18(7-6-17(22)25)13-23(11-10-21(18)2)16(24)5-4-14-12-15(19)20-26-14/h12H,3-11,13H2,1-2H3
• InChIKey: NKEPUMSDCYXISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(3-chloroisoxazol-5-yl)propanoyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8632115
• LogD (pH = 7.4): -0.14366403
• Log P: 0.36879808
• 摩尔折射率: 101.3313 cm^3
• 极化性: 38.456898 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.01
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4