(2S,4R)-4-amino-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 457105
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N)n1cccn1
• InChI: InChI=1S/C19H27N5O2/c1-13(2)22-19(25)18-10-15(20)12-23(18)11-14-9-16(26-3)5-6-17(14)24-8-4-7-21-24/h4-9,13,15,18H,10-12,20H2,1-3H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: CAHWTJSLXOGLTO-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2420347
• LogD (pH = 7.4): -1.067868
• Log P: 0.8740639
• 摩尔折射率: 101.6582 cm^3
• 极化性: 40.023632 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.259734

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6