1-{5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 648474
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-12-5-6-13(9-14(12)21-8-7-19-16(21)23)15(22)20-10-17(2,3)18(4,24)11-20/h5-6,9,24H,7-8,10-11H2,1-4H3,(H,19,23)/t18-/m0/s1
• InChIKey: YQFNRDRREOYYDV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.141485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1153932
• LogD (pH = 7.4): 1.1153933
• Log P: 1.1153933
• 摩尔折射率: 91.8107 cm^3
• 极化性: 34.85632 Å^3
• 极化表面积: 72.88 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: -0.29
• LOG S: -2.68
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2