(3R,9R)-11-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 373618
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1cn(nc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C20H23N5O2S/c1-14-2-4-16(5-3-14)25-10-15(8-21-25)9-22-6-7-23-17(11-22)19(26)24-13-28-12-18(24)20(23)27/h2-5,8,10,17-18H,6-7,9,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: NLBZDMVFHDJMCH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-1H-pyrazino[1,2-a][1,3]thiazolo[3,4-d]pyrazine-5,11(5aH,11aH)-dione

理论计算性质

JChem

• Acid pKa: 17.332062
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40554085
• LogD (pH = 7.4): 1.0767738
• Log P: 1.0977322
• 摩尔折射率: 109.2574 cm^3
• 极化性: 42.409264 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -0.42
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3