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

• ChemBase编号: 655466
• 分子式: C17H30N4S
• 平均质量: 322.5119
• 单一同位素质量: 322.21911798
• SMILES: c1(c(nc[nH]1)C)CSCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1nc[nH]c1CSCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H30N4S/c1-14-16(21-13-20-14)12-22-11-10-19-15-2-4-17(5-3-15)6-8-18-9-7-17/h13,15,18-19H,2-12H2,1H3,(H,20,21)
• InChIKey: WVQCYXHFEWUFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155569
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.997549
• LogD (pH = 7.4): -4.335901
• Log P: 1.2435721
• 摩尔折射率: 95.327 cm^3
• 极化性: 37.51336 Å^3
• 极化表面积: 52.74 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -2.01
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6