[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 746247
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: n1c(cc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H33N3O3/c1-14(2)19-7-18(25-20-19)11-22-9-16(17(10-22)13-24)8-21-5-3-15(12-23)4-6-21/h7,14-17,23-24H,3-6,8-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: OERHUKAEAAFBHV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: [1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.140964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.260274
• LogD (pH = 7.4): -1.8415188
• Log P: 0.4069876
• 摩尔折射率: 100.1262 cm^3
• 极化性: 38.533833 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.76
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7