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

• ChemBase编号: 617065
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(n(ccn1)C)SCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cn1ccnc1SCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H25N3O2S/c1-18-7-5-17-14(18)21-11-6-16-13-2-8-20-15(12-13)3-9-19-10-4-15/h5,7,13,16H,2-4,6,8-12H2,1H3
• InChIKey: DLSYCVZUEVMRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6970515
• LogD (pH = 7.4): -1.6623564
• Log P: 0.61297107
• 摩尔折射率: 85.9099 cm^3
• 极化性: 33.686695 Å^3
• 极化表面积: 48.31 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: 1
• Log P: 1.25
• LOG S: -2.38
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5