N-(3,3-dimethyl-2-oxobutyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 483587
• 分子式: C13H23N3O2S
• 平均质量: 285.40562
• 单一同位素质量: 285.15109799
• SMILES: C1(=S)N[C@H](CC(=O)NCC(=O)C(C)(C)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCC(=O)C(C)(C)C)NC(=S)N1
• InChI: InChI=1S/C13H23N3O2S/c1-8-5-9(16-12(19)15-8)6-11(18)14-7-10(17)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,18)(H2,15,16,19)/t8-,9+/m1/s1
• InChIKey: GZLIMDITRPYTRQ-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-2-oxobutyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-(3,3-dimethyl-2-oxobutyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-(3,3-dimethyl-2-oxobutyl)-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.761671
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.0770395
• LogD (pH = 7.4): 1.0770394
• Log P: 1.0770395
• 摩尔折射率: 78.7533 cm^3
• 极化性: 30.939413 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.52
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5