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

• ChemBase编号: 608415
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-6-7-15(10-17(13)23-9-8-21-19(23)25)18(24)22-11-14(2)20(26,12-22)16-4-3-5-16/h6-7,10,14,16,26H,3-5,8-9,11-12H2,1-2H3,(H,21,25)/t14-,20+/m1/s1
• InChIKey: NKIASKHPUWXJDO-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4913796
• LogD (pH = 7.4): 1.4913796
• Log P: 1.4913797
• 摩尔折射率: 99.2622 cm^3
• 极化性: 37.80765 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.2
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3