2-cyclopropyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521711
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1n3c(=NCCC3)sc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H28N4O2S/c25-17-5-7-20(14-24(17)15-3-4-15)6-1-9-22(13-20)18(26)11-16-12-27-19-21-8-2-10-23(16)19/h12,15H,1-11,13-14H2
• InChIKey: IVIWVSSRNDGUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0980316
• LogD (pH = 7.4): 0.06725082
• Log P: 0.15661018
• 摩尔折射率: 107.7658 cm^3
• 极化性: 41.07037 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3