[(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 661201
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)noc(c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-13-8-16(18-23-13)17(22)20-10-14(15(11-20)12-21)9-19-6-4-2-3-5-7-19/h8,14-15,21H,2-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: HSAZWXAXTHKAMT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(5-methylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8457205
• LogD (pH = 7.4): -1.6722287
• Log P: 0.570376
• 摩尔折射率: 89.7633 cm^3
• 极化性: 33.738243 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.46
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4