(3R,4S)-4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 362626
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C15H20N4O3S/c20-13-10-22-9-12(13)17-2-1-3-18(5-4-17)14(21)11-8-19-6-7-23-15(19)16-11/h6-8,12-13,20H,1-5,9-10H2/t12-,13-/m0/s1
• InChIKey: SUCUZTIRIMOLQC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9628066
• LogD (pH = 7.4): -0.5654191
• Log P: -0.4048955
• 摩尔折射率: 97.6349 cm^3
• 极化性: 32.874733 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2