N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 567681
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c12=NCCCn1c(cs2)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H27N3O2S/c1-6-19-16-20(8-1)15(13-23-16)2-7-18-14-3-9-22-17(12-14)4-10-21-11-5-17/h13-14,18H,1-12H2
• InChIKey: RGPMAGRTAPQGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.765913
• LogD (pH = 7.4): -3.1718884
• Log P: -0.1631135
• 摩尔折射率: 95.5773 cm^3
• 极化性: 36.750843 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.84
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4