[(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 756444
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(coc1C)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H27N3O2/c1-13-17-16(12-21-13)10-19-8-14(15(9-19)11-20)7-18-5-3-2-4-6-18/h12,14-15,20H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: ABCPOBBWSOTVJW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.169567
• LogD (pH = 7.4): -2.4600897
• Log P: -0.034317404
• 摩尔折射率: 83.2414 cm^3
• 极化性: 32.384136 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.26
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5