1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 600087
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C16H21N3O3/c1-11-9-18(10-16(11,2)22)14(20)12-4-3-5-13(8-12)19-7-6-17-15(19)21/h3-5,8,11,22H,6-7,9-10H2,1-2H3,(H,17,21)/t11-,16+/m1/s1
• InChIKey: HWRLNXAQVPZOGP-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.34319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10962021
• LogD (pH = 7.4): 0.109620295
• Log P: 0.10962035
• 摩尔折射率: 82.4266 cm^3
• 极化性: 31.261587 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: -1.29
• LOG S: -1.62
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2