7-methyl-3-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 850834
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCCN3C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCC2(CC1)N(C)CCCNC2=O)C
• InChI: InChI=1S/C16H25N5O2S/c1-11-12(24-15(17-2)19-11)13(22)21-9-5-16(6-10-21)14(23)18-7-4-8-20(16)3/h4-10H2,1-3H3,(H,17,19)(H,18,23)
• InChIKey: ARMZSHSHGNRHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.677715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7823975
• LogD (pH = 7.4): -1.0799474
• Log P: -0.6110264
• 摩尔折射率: 95.3717 cm^3
• 极化性: 35.45382 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.99
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2