2-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 823020
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C18H22N4O3S/c1-11-12(2)26-17-19-9-13(15(24)22(11)17)14(23)21-8-6-18(10-21)5-4-7-20(3)16(18)25/h9H,4-8,10H2,1-3H3
• InChIKey: KZPUBCOIJCRRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-7-methyl-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): 0.5476254
• LogD (pH = 7.4): 0.5476258
• Log P: 0.54762584
• 摩尔折射率: 101.6629 cm^3
• 极化性: 37.984127 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.5
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1