5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethyl-1,2,4-thiadiazol-3-amine

• ChemBase编号: 584812
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1c(snc1N(C)C)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1snc(n1)N(C)C
• InChI: InChI=1S/C14H24N4O2S/c1-17(2)12-15-13(21-16-12)18-8-6-14(7-9-18)11(19-3)5-4-10-20-14/h11H,4-10H2,1-3H3
• InChIKey: KLCAWJODNXIURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethyl-1,2,4-thiadiazol-3-amine
• IUPAC传统名: 5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N,N-dimethyl-1,2,4-thiadiazol-3-amine
• 别名: 5-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N,N-dimethyl-1,2,4-thiadiazol-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2142065
• LogD (pH = 7.4): 2.2156932
• Log P: 2.215712
• 摩尔折射率: 85.976 cm^3
• 极化性: 31.587242 Å^3
• 极化表面积: 50.72 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: 0.56
• LOG S: -1.96
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3