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

• ChemBase编号: 650198
• 分子式: C19H20ClN5O2S
• 平均质量: 417.9124
• 单一同位素质量: 417.10262359
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1cn(nc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2CSCN2C(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN5O2S/c20-14-3-1-2-4-15(14)25-9-13(7-21-25)8-22-5-6-23-16(10-22)18(26)24-12-28-11-17(24)19(23)27/h1-4,7,9,16-17H,5-6,8,10-12H2/t16-,17+/m1/s1
• InChIKey: LMGGGIIIPUZOCC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-{[1-(2-chlorophenyl)-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-(2-chlorophenyl)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-(2-chlorophenyl)-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): 0.5331159
• LogD (pH = 7.4): 1.1694988
• Log P: 1.1883554
• 摩尔折射率: 109.021 cm^3
• 极化性: 42.553955 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: 3.45
• LOG S: -0.35
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3