(4S,6R)-N-[(4-fluorophenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 580485
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2ccc(F)cc2)CC=C)C[C@H](N1)C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3OS/c1-3-8-20(10-12-4-6-13(17)7-5-12)15(21)14-9-11(2)18-16(22)19-14/h3-7,11,14H,1,8-10H2,2H3,(H2,18,19,22)/t11-,14+/m1/s1
• InChIKey: ICKYYZBZNLOIGZ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-[(4-fluorophenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-[(4-fluorophenyl)methyl]-6-methyl-N-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-allyl-N-(4-fluorobenzyl)-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023088
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.2071717
• LogD (pH = 7.4): 2.2071717
• Log P: 2.2071717
• 摩尔折射率: 89.6793 cm^3
• 极化性: 34.34013 Å^3
• 极化表面积: 44.37 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: 1
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.66
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5