2-methyl-9-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 676546
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12=NCCCn1c(CC(=O)N1CCC3(CN(C(=O)CC3)C)CC1)cs2
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H26N4O2S/c1-20-13-18(4-3-15(20)23)5-9-21(10-6-18)16(24)11-14-12-25-17-19-7-2-8-22(14)17/h12H,2-11,13H2,1H3
• InChIKey: XLDVYYTWTGWKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2-methyl-2,9-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): -1.7195034
• LogD (pH = 7.4): -0.55422115
• Log P: -0.4648618
• 摩尔折射率: 100.7086 cm^3
• 极化性: 38.118736 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.21
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2