(3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrrolidin-3-ol

• ChemBase编号: 600217
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(Cc1ccccc1n1cccn1)C)O
• InChI: InChI=1S/C23H26N4O3/c1-25(14-18-6-3-4-7-20(18)27-13-5-12-24-27)21-15-26(16-22(21)28)23(29)17-8-10-19(30-2)11-9-17/h3-13,21-22,28H,14-16H2,1-2H3/t21-,22-/m0/s1
• InChIKey: SEXKLQDFNKJPNX-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(pyrazol-1-yl)phenyl]methyl})amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methoxybenzoyl)-4-{methyl[2-(1H-pyrazol-1-yl)benzyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41549858
• LogD (pH = 7.4): 1.358508
• Log P: 2.2004104
• 摩尔折射率: 116.0501 cm^3
• 极化性: 44.811016 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.91
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5