5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 479604
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C17H28N4O4/c1-19-3-2-4-20(6-5-19)9-13-7-14(12-22)11-21(10-13)17(24)15-8-16(23)18-25-15/h8,13-14,22H,2-7,9-12H2,1H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: JDUZDCWFXGJPEJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidine-1-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-({(3S*,5R*)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-piperidinyl}carbonyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.131461
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4218044
• LogD (pH = 7.4): -1.8936995
• Log P: -1.8951288
• 摩尔折射率: 95.931 cm^3
• 极化性: 35.983418 Å^3
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.45
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 4