2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 657906
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C12H18N4OS/c1-15-8-2-3-9(15)6-16(5-4-8)12-14-10(7-18-12)11(13)17/h7-9H,2-6H2,1H3,(H2,13,17)/t8-,9+/m0/s1
• InChIKey: FPFBOASMLFIJPQ-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8125312
• LogD (pH = 7.4): -0.06813923
• Log P: 1.0932341
• 摩尔折射率: 71.6716 cm^3
• 极化性: 26.931622 Å^3
• 极化表面积: 62.46 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: 1
• Log P: -0.48
• LOG S: -2.04
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2