2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 626234
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: [C@]1([C@@H](CN(C1)CC(=O)N1CCOCC1)C)(C(C)C)O
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H26N2O3/c1-11(2)14(18)10-15(8-12(14)3)9-13(17)16-4-6-19-7-5-16/h11-12,18H,4-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: GZOJFKVPKARXPC-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.970856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8011966
• LogD (pH = 7.4): -1.0368348
• Log P: -0.004442857
• 摩尔折射率: 73.6719 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 53.01 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: 0.99
• LOG S: -2.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3