N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 619244
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C1(=S)N[C@H](CC(=O)NCCc2c3c([nH]c2)c(ccc3)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCCc2c[nH]c3c2cccc3C)NC(=S)N1
• InChI: InChI=1S/C18H24N4OS/c1-11-4-3-5-15-13(10-20-17(11)15)6-7-19-16(23)9-14-8-12(2)21-18(24)22-14/h3-5,10,12,14,20H,6-9H2,1-2H3,(H,19,23)(H2,21,22,24)/t12-,14+/m1/s1
• InChIKey: PJODBKBNSQWRHY-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.194979
• 质子受体: 1
• 质子供体: 4
• LogD (pH = 5.5): 2.095212
• LogD (pH = 7.4): 2.095212
• Log P: 2.095212
• 摩尔折射率: 100.9105 cm^3
• 极化性: 40.0789 Å^3
• 极化表面积: 68.95 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: 4
• Log P: 1.17
• LOG S: -2.71
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5