3-(3-chloro-1,2-oxazol-5-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one

• ChemBase编号: 778607
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: n1c(cc(o1)CCC(=O)N1CCC2(CC1)CCN(CCC2)C)Cl
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H26ClN3O2/c1-20-9-2-5-17(6-10-20)7-11-21(12-8-17)16(22)4-3-14-13-15(18)19-23-14/h13H,2-12H2,1H3
• InChIKey: SGPVPVXIPULPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one
• 别名: 3-[3-(3-chloroisoxazol-5-yl)propanoyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6966927
• LogD (pH = 7.4): -0.89366746
• Log P: 1.773938
• 摩尔折射率: 93.2134 cm^3
• 极化性: 35.356018 Å^3
• 极化表面积: 49.58 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: 1.99
• LOG S: -3.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3