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

• ChemBase编号: 525210
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: N1(C[C@H](NC(=O)Nc2cc(C(=O)NC)ccc2Cl)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1Cl)C(=O)NC)C(C)C
• InChI: InChI=1S/C17H25ClN4O3/c1-10(2)22-8-14(15(9-22)25-4)21-17(24)20-13-7-11(16(23)19-3)5-6-12(13)18/h5-7,10,14-15H,8-9H2,1-4H3,(H,19,23)(H2,20,21,24)/t14-,15-/m0/s1
• InChIKey: MEERJLIBZPSTDC-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1468744
• LogD (pH = 7.4): 0.6271293
• Log P: 1.4725089
• 摩尔折射率: 98.8757 cm^3
• 极化性: 37.340717 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5