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

• ChemBase编号: 425493
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(c(nc[nH]1)C)CSCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nc[nH]c1CSCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H27N3O2S/c1-13-15(19-12-18-13)11-22-9-5-17-14-2-6-21-16(10-14)3-7-20-8-4-16/h12,14,17H,2-11H2,1H3,(H,18,19)
• InChIKey: CEGNGGFZHHUILN-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)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)amine

理论计算性质

JChem

• Acid pKa: 14.1554785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1604943
• LogD (pH = 7.4): -2.8302991
• Log P: -0.15667947
• 摩尔折射率: 90.8995 cm^3
• 极化性: 35.52566 Å^3
• 极化表面积: 59.17 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: 0.55
• LOG S: -2.04
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 6