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

• ChemBase编号: 342521
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H24N4O2S/c1-18-16-19-13(10-24-16)14(22)21-8-6-17(11-21)5-2-7-20(15(17)23)9-12-3-4-12/h10,12H,2-9,11H2,1H3,(H,18,19)
• InChIKey: BLRIZZPMBYSDFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.20812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2053866
• LogD (pH = 7.4): 1.2053957
• Log P: 1.2053958
• 摩尔折射率: 93.9882 cm^3
• 极化性: 35.11652 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: -0.24
• LOG S: -2.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4