1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 597529
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)16-11-22(12-17(16)21(3)4)18(24)14-6-5-7-15(10-14)23-9-8-20-19(23)25/h5-7,10,13,16-17H,8-9,11-12H2,1-4H3,(H,20,25)/t16-,17+/m0/s1
• InChIKey: ZZNKTSOZZKISQT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9642066
• LogD (pH = 7.4): -0.4037762
• Log P: 1.269378
• 摩尔折射率: 98.6648 cm^3
• 极化性: 37.660004 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.88
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4