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

• ChemBase编号: 856789
• 分子式: C15H27N5S
• 平均质量: 309.47338
• 单一同位素质量: 309.19871689
• SMILES: n1c([nH]nc1C)SCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nc([nH]n1)SCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H27N5S/c1-12-18-14(20-19-12)21-11-10-17-13-2-4-15(5-3-13)6-8-16-9-7-15/h13,16-17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: YRAKTIGXXIDBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.1606865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.628901
• LogD (pH = 7.4): -2.8436036
• Log P: 0.19236587
• 摩尔折射率: 89.9718 cm^3
• 极化性: 34.779163 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -2.07
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5