(3R,4R)-4-cyclobutyl-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-methylpiperidin-4-ol

• ChemBase编号: 502051
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)cc(no1)C1CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C17H24N2O3/c1-11-10-19(8-7-17(11,21)13-3-2-4-13)16(20)15-9-14(18-22-15)12-5-6-12/h9,11-13,21H,2-8,10H2,1H3/t11-,17+/m1/s1
• InChIKey: AVDMXBRZYADUQX-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(3-cyclopropyl-5-isoxazolyl)carbonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4132484
• LogD (pH = 7.4): 1.4132489
• Log P: 1.413249
• 摩尔折射率: 82.8133 cm^3
• 极化性: 31.487917 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.99
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3