N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 560950
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c12nc(cn1CCS2)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H23N3O2S/c1-5-20-15(2-6-19-7-3-15)9-12(1)16-10-13-11-18-4-8-21-14(18)17-13/h11-12,16H,1-10H2
• InChIKey: ALQNJQUJXDLSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: (2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.424911
• LogD (pH = 7.4): -0.78699666
• Log P: 0.44567025
• 摩尔折射率: 83.9423 cm^3
• 极化性: 32.960403 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.01
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 3