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

• ChemBase编号: 660563
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C[C@H](NC(=O)Nc2cc(CC(=O)NC)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)CC(=O)NC)C(C)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)22-10-15(16(11-22)25-4)21-18(24)20-14-7-5-6-13(8-14)9-17(23)19-3/h5-8,12,15-16H,9-11H2,1-4H3,(H,19,23)(H2,20,21,24)/t15-,16-/m0/s1
• InChIKey: MECXCAJQQJNQBQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[3-({[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-{3-[({[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]amino}carbonyl)amino]phenyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.462464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8106532
• LogD (pH = 7.4): -0.036686618
• Log P: 0.84862965
• 摩尔折射率: 98.1223 cm^3
• 极化性: 37.465424 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.1
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6