1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one

• ChemBase编号: 740102
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H22N4O2S/c1-10(20)18-6-11-2-4-13(8-18)19(7-11)14(21)5-3-12-9-22-15(16)17-12/h9,11,13H,2-8H2,1H3,(H2,16,17)/t11-,13+/m0/s1
• InChIKey: CNTQPPVOQLXMNF-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-amino-1,3-thiazol-4-yl)propan-1-one
• 别名: 4-{3-[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33301464
• LogD (pH = 7.4): -0.27272397
• Log P: -0.27189484
• 摩尔折射率: 84.6832 cm^3
• 极化性: 32.362972 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.04
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3