N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 665274
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(cn1CCS2)CNC(=O)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cn3c(n1)SCC3)CCNCC2
• InChI: InChI=1S/C16H25N5OS/c1-20-11-16(2-4-17-5-3-16)8-13(20)14(22)18-9-12-10-21-6-7-23-15(21)19-12/h10,13,17H,2-9,11H2,1H3,(H,18,22)
• InChIKey: DMLRCVWSMOCXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.609359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7225633
• LogD (pH = 7.4): -3.451229
• Log P: 0.098077245
• 摩尔折射率: 92.5861 cm^3
• 极化性: 36.147377 Å^3
• 极化表面积: 62.19 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: 2
• Log P: -1.05
• LOG S: -2.06
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3