N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase编号: 758024
• 分子式: C17H31N5S
• 平均质量: 337.52654
• 单一同位素质量: 337.23001702
• SMILES: n1(c(nnc1C)SCCNC1CCC2(CC1)CCNCC2)CC
• Canonical SMILES: CCn1c(SCCNC2CCC3(CC2)CCNCC3)nnc1C
• InChI: InChI=1S/C17H31N5S/c1-3-22-14(2)20-21-16(22)23-13-12-19-15-4-6-17(7-5-15)8-10-18-11-9-17/h15,18-19H,3-13H2,1-2H3
• InChIKey: GJVWUXOHFPPIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-azaspiro[5.5]undecan-9-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-azaspiro[5.5]undecan-9-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.909581
• LogD (pH = 7.4): -3.629727
• Log P: 1.5326437
• 摩尔折射率: 99.7429 cm^3
• 极化性: 38.394062 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.83
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 6