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

• ChemBase编号: 468670
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: n1c(cc(o1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C18H31N3O3/c1-13(2)18-7-17(24-19-18)11-21-9-14(15(10-21)12-22)8-20-5-3-16(23)4-6-20/h7,13-16,22-23H,3-6,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AEYHOFXROFCNME-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.624384
• LogD (pH = 7.4): -2.0741506
• Log P: -0.053613134
• 摩尔折射率: 95.3082 cm^3
• 极化性: 36.695614 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -0.08
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6