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

• ChemBase编号: 348253
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C[C@H](NC(=O)Nc2c(CCC(=O)N(C)C)cccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1CCC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-14(2)24-12-17(18(13-24)27-5)22-20(26)21-16-9-7-6-8-15(16)10-11-19(25)23(3)4/h6-9,14,17-18H,10-13H2,1-5H3,(H2,21,22,26)/t17-,18-/m0/s1
• InChIKey: WTTJRWWHODMQNA-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1399678
• LogD (pH = 7.4): 0.6340347
• Log P: 1.5168744
• 摩尔折射率: 107.62 cm^3
• 极化性: 41.143707 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.79
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7