9-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N,N-dimethyl-3-azaspiro[5.5]undecane-3-carboxamide

• ChemBase编号: 444826
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C(=O)(N1CCC2(CC1)CCC(N(Cc1onc(c1)CC)C)CC2)N(C)C
• Canonical SMILES: CCc1noc(c1)CN(C1CCC2(CC1)CCN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-5-16-14-18(26-21-16)15-23(4)17-6-8-20(9-7-17)10-12-24(13-11-20)19(25)22(2)3/h14,17H,5-13,15H2,1-4H3
• InChIKey: UFKHDPWDKKFBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N,N-dimethyl-3-azaspiro[5.5]undecane-3-carboxamide
• IUPAC传统名: 9-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}-N,N-dimethyl-3-azaspiro[5.5]undecane-3-carboxamide
• 别名: 9-[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]-N,N-dimethyl-3-azaspiro[5.5]undecane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0573727
• LogD (pH = 7.4): 0.63287616
• Log P: 2.0012364
• 摩尔折射率: 104.4427 cm^3
• 极化性: 39.951942 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4