7-(cyclopropylmethyl)-2-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 426355
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2n3c(=NCCC3)sc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H28N4O2S/c25-17(11-16-13-27-19-21-7-2-9-24(16)19)23-10-6-20(14-23)5-1-8-22(18(20)26)12-15-3-4-15/h13,15H,1-12,14H2
• InChIKey: OVYHRMMOVXVUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8715616
• LogD (pH = 7.4): 0.2937218
• Log P: 0.38308114
• 摩尔折射率: 108.1014 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.06
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4