(3R,4S)-4-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 365436
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)16-18-12(3)15(24-16)17(22)20-6-4-5-19(7-8-20)13-9-23-10-14(13)21/h11,13-14,21H,4-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: XNNINAMIBZFURD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53425187
• LogD (pH = 7.4): 0.601518
• Log P: 0.6784385
• 摩尔折射率: 93.7786 cm^3
• 极化性: 36.170757 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3