(3S,4S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 590070
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1c(C)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-15-8-4-5-9-17(15)21-22-18(16(2)26-21)12-23-13-19(20(25)14-23)24-10-6-3-7-11-24/h4-5,8-9,19-20,25H,3,6-7,10-14H2,1-2H3/t19-,20-/m0/s1
• InChIKey: IFXUSBKQLKLIIR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3338103
• LogD (pH = 7.4): 1.3396548
• Log P: 2.8026767
• 摩尔折射率: 113.9052 cm^3
• 极化性: 40.745777 Å^3
• 极化表面积: 52.74 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: 2.57
• LOG S: -2.98
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4