1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 411051
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-15(2)11-20(12-18(15,7)22)14(21)8-13-9-16(3,4)19-17(5,6)10-13/h13,19,22H,8-12H2,1-7H3/t18-/m0/s1
• InChIKey: MEJKPQKZFZHQRZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: (3R)-3,4,4-trimethyl-1-[(2,2,6,6-tetramethyl-4-piperidinyl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6188926
• LogD (pH = 7.4): -1.1959405
• Log P: 1.6138983
• 摩尔折射率: 89.6364 cm^3
• 极化性: 35.77776 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2