2-(dimethylamino)-N-[3-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 352789
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C[C@H](NC(=O)Nc2cc(NC(=O)CN(C)C)ccc2)[C@H](C1)O)C(C)C
• Canonical SMILES: CN(CC(=O)Nc1cccc(c1)NC(=O)N[C@H]1CN(C[C@@H]1O)C(C)C)C
• InChI: InChI=1S/C18H29N5O3/c1-12(2)23-9-15(16(24)10-23)21-18(26)20-14-7-5-6-13(8-14)19-17(25)11-22(3)4/h5-8,12,15-16,24H,9-11H2,1-4H3,(H,19,25)(H2,20,21,26)/t15-,16-/m0/s1
• InChIKey: OIZSVFUFEICXPR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-({[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]carbamoyl}amino)phenyl]acetamide
• 别名: N~1~-{3-[({[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]amino}carbonyl)amino]phenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.920862
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.9762435
• LogD (pH = 7.4): -0.74323416
• Log P: 0.28023025
• 摩尔折射率: 103.6366 cm^3
• 极化性: 38.913647 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.07
• LOG S: -3.1
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 6