(4S,6R)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 719292
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C1CC1
• InChI: InChI=1S/C18H25N3O2S/c1-3-23-15-8-4-13(5-9-15)11-21(14-6-7-14)17(22)16-10-12(2)19-18(24)20-16/h4-5,8-9,12,14,16H,3,6-7,10-11H2,1-2H3,(H2,19,20,24)/t12-,16+/m1/s1
• InChIKey: FNZHVYJUEAZAQM-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-cyclopropyl-N-(4-ethoxybenzyl)-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.023089
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9979211
• LogD (pH = 7.4): 1.997921
• Log P: 1.9979211
• 摩尔折射率: 98.7232 cm^3
• 极化性: 38.557953 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: 2.36
• LOG S: -3.75
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6