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

• ChemBase编号: 505745
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: C1(=S)N[C@H](C(=O)N(Cc2c(OC)cccc2)CC=C)C[C@H](N1)C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O2S/c1-4-9-20(11-13-7-5-6-8-15(13)22-3)16(21)14-10-12(2)18-17(23)19-14/h4-8,12,14H,1,9-11H2,2-3H3,(H2,18,19,23)/t12-,14+/m1/s1
• InChIKey: WRECYTIJTCIUJC-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9067985
• LogD (pH = 7.4): 1.9067984
• Log P: 1.9067985
• 摩尔折射率: 95.9261 cm^3
• 极化性: 37.205112 Å^3
• 极化表面积: 53.6 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: 2.25
• LOG S: -3.55
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6