N-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 665315
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-21-19-22-17(14-26-19)18(25)24-10-8-20(9-11-24)12-16(13-23(20)2)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,22)
• InChIKey: ZAWPCESCKSUWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}-1,3-thiazol-2-amine
• 别名: N-methyl-4-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.208242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0870591
• LogD (pH = 7.4): 0.09061665
• Log P: 2.3280585
• 摩尔折射率: 106.8816 cm^3
• 极化性: 40.084488 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3