8-methyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 705373
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCN(CC3)C)C(c2nccs2)CCC1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H26N4O2S/c1-20-8-4-18(5-9-20)11-15(23)21(13-18)12-16(24)22-7-2-3-14(22)17-19-6-10-25-17/h6,10,14H,2-5,7-9,11-13H2,1H3
• InChIKey: DJHUOGGAGNLVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-methyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-methyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.372885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3278136
• LogD (pH = 7.4): -1.692507
• Log P: -0.17727692
• 摩尔折射率: 96.6837 cm^3
• 极化性: 37.52416 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3