N-(furan-2-ylmethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 387873
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2occc2)CC=C)C[C@H](N1)C
• Canonical SMILES: C=CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccco1
• InChI: InChI=1S/C15H21N3O2S/c1-3-6-18(10-13-5-4-7-20-13)14(19)9-12-8-11(2)16-15(21)17-12/h3-5,7,11-12H,1,6,8-10H2,2H3,(H2,16,17,21)/t11-,12+/m1/s1
• InChIKey: QSUYBMUMGBDKKR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-furylmethyl)-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.2095398
• LogD (pH = 7.4): 1.2095398
• Log P: 1.2095399
• 摩尔折射率: 86.4781 cm^3
• 极化性: 33.393623 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.9
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6