(3R,4R)-3-cyclobutyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 778936
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1c(noc1C1CCCC1)CN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H27N3O2/c1-12-9-20(11-17(12,21)14-7-4-8-14)10-15-18-16(22-19-15)13-5-2-3-6-13/h12-14,21H,2-11H2,1H3/t12-,17+/m1/s1
• InChIKey: RORZOCSZXDEYHG-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3042088
• LogD (pH = 7.4): 2.5764709
• Log P: 2.6883516
• 摩尔折射率: 85.4773 cm^3
• 极化性: 32.950214 Å^3
• 极化表面积: 62.39 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: 2.63
• LOG S: -2.67
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4