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

• ChemBase编号: 729019
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H25N3O3/c1-12-3-4-14(9-16(12)22-8-7-20-18(22)24)17(23)21-10-13(2)19(25,11-21)15-5-6-15/h3-4,9,13,15,25H,5-8,10-11H2,1-2H3,(H,20,24)/t13-,19+/m1/s1
• InChIKey: CSGRSMWBPKAPLO-YJYMSZOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0468109
• LogD (pH = 7.4): 1.0468109
• Log P: 1.0468111
• 摩尔折射率: 94.6612 cm^3
• 极化性: 35.971886 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: -0.47
• LOG S: -2.61
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3