(3R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 426775
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1CSC2)CCN(C3)Cc1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1)F
• InChI: InChI=1S/C17H20FN3O2S/c1-11-2-3-13(18)12(6-11)7-19-4-5-20-14(8-19)16(22)21-10-24-9-15(21)17(20)23/h2-3,6,14-15H,4-5,7-10H2,1H3/t14-,15+/m1/s1
• InChIKey: CZCNLBMKTVGLHT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-[(2-fluoro-5-methylphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(2-fluoro-5-methylbenzyl)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: 17.332064
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45898974
• LogD (pH = 7.4): 1.1334528
• Log P: 1.1546155
• 摩尔折射率: 91.1121 cm^3
• 极化性: 35.038933 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: 0.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2