1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 605762
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H22FNO3/c1-12-9-19(11-17(12,21)13-4-2-5-13)16(20)10-22-15-7-3-6-14(18)8-15/h3,6-8,12-13,21H,2,4-5,9-11H2,1H3/t12-,17+/m1/s1
• InChIKey: XDGXBWHFXIOTQT-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(3-fluorophenoxy)acetyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9630073
• LogD (pH = 7.4): 1.9630072
• Log P: 1.9630073
• 摩尔折射率: 80.1457 cm^3
• 极化性: 31.330395 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4