(1R,5R)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7,10-triazatricyclo[3.3.3.01,5]undecane-2,6-dione

• ChemBase编号: 391086
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: [C@@]123[C@](C(=O)NC3)(CN(C2)C(=O)Cc2nc(sc2)C)CNC1=O
• Canonical SMILES: O=C(N1C[C@@]23[C@](C1)(CNC3=O)C(=O)NC2)Cc1csc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-8-17-9(3-22-8)2-10(19)18-6-13-4-15-12(21)14(13,7-18)5-16-11(13)20/h3H,2,4-7H2,1H3,(H,15,21)(H,16,20)/t13-,14-/m0/s1
• InChIKey: MIPIZXPPSSADIY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• IUPAC传统名: (1R,5R)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-2,6-dione
• 别名: (1R*,5R*)-10-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane-2,6-dione

理论计算性质

JChem

• Acid pKa: 13.192732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9980371
• LogD (pH = 7.4): -1.9966975
• Log P: -1.9966798
• 摩尔折射率: 77.4377 cm^3
• 极化性: 29.893295 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -1.95
• LOG S: -1.18
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2