(2S,4R)-4-[(1,3-benzoxazol-2-yl)amino]-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 360970
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(o1)cccc2)N[C@@H]1C[C@H](N(C1)C(CC)CC)C(=O)NC
• Canonical SMILES: CCC(N1C[C@@H](C[C@H]1C(=O)NC)Nc1nc2c(o1)cccc2)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-13(5-2)22-11-12(10-15(22)17(23)19-3)20-18-21-14-8-6-7-9-16(14)24-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,19,23)(H,20,21)/t12-,15+/m1/s1
• InChIKey: WADFNBHYIKXWPS-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(1,3-benzoxazol-2-yl)amino]-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1,3-benzoxazol-2-ylamino)-N-methyl-1-(pentan-3-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1,3-benzoxazol-2-ylamino)-1-(1-ethylpropyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.0489855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22972229
• LogD (pH = 7.4): 1.5425475
• Log P: 2.3688407
• 摩尔折射率: 93.7401 cm^3
• 极化性: 37.221714 Å^3
• 极化表面积: 70.4 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: 2
• Log P: 2.57
• LOG S: -3.8
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6