N-{[4-(aminomethyl)phenyl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 421571
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1C(=O)C(SCC1C(=O)NCc1ccc(cc1)CN)(C)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C15H21N3O2S/c1-15(2)14(20)18-12(9-21-15)13(19)17-8-11-5-3-10(7-16)4-6-11/h3-6,12H,7-9,16H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: ABBNNOYLSGHYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.182259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6532955
• LogD (pH = 7.4): -1.7110003
• Log P: 0.18525039
• 摩尔折射率: 84.919 cm^3
• 极化性: 33.17907 Å^3
• 极化表面积: 84.22 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: 3
• Log P: 0.15
• LOG S: -2.88
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4