2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 702383
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C17H26N4O2S/c1-4-8-20-9-5-6-17(15(20)23)7-10-21(11-17)14(22)13-12(2)19-16(18-3)24-13/h4-11H2,1-3H3,(H,18,19)
• InChIKey: AZGOICKKCRMXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.840781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.181918
• LogD (pH = 7.4): 1.1821058
• Log P: 1.1821082
• 摩尔折射率: 96.0664 cm^3
• 极化性: 35.754967 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.38
• LOG S: -2.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4