2-(2-methyl-1,3-thiazol-4-yl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 639942
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)Nc1ccccc1)CC2)c1nc(sc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)N=C(NC2=O)c1csc(n1)C)Nc1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-12-19-14(11-26-12)15-21-16(24)18(22-15)7-9-23(10-8-18)17(25)20-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,20,25)(H,21,22,24)
• InChIKey: JZBLVMASESYDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-4-oxo-N-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.597087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.307277
• LogD (pH = 7.4): 1.3074112
• Log P: 1.3074155
• 摩尔折射率: 99.268 cm^3
• 极化性: 37.05079 Å^3
• 极化表面积: 86.69 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: -0.99
• LOG S: -2.35
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 2