8-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 379735
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCC3(OC(=O)NC3)CC2)cn1)O
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C16H17N5O4S/c1-9-19-11(7-26-9)12-17-6-10(13(22)20-12)14(23)21-4-2-16(3-5-21)8-18-15(24)25-16/h6-7H,2-5,8H2,1H3,(H,18,24)(H,17,20,22)
• InChIKey: PHOXPMWSTCUTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.576725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1737105
• LogD (pH = 7.4): 1.1734334
• Log P: 1.173714
• 摩尔折射率: 102.9465 cm^3
• 极化性: 35.32642 Å^3
• 极化表面积: 117.54 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: 7
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.01
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 2