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

• ChemBase编号: 705788
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(Cc1cnn(c1)c1cccc(c1)OC)C)O
• InChI: InChI=1S/C24H28N4O4/c1-26(13-17-12-25-28(14-17)19-5-4-6-21(11-19)32-3)22-15-27(16-23(22)29)24(30)18-7-9-20(31-2)10-8-18/h4-12,14,22-23,29H,13,15-16H2,1-3H3/t22-,23-/m0/s1
• InChIKey: FNDXOROIXOFIHE-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30338216
• LogD (pH = 7.4): 1.8149078
• Log P: 2.0427392
• 摩尔折射率: 122.5133 cm^3
• 极化性: 47.330788 Å^3
• 极化表面积: 80.06 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: 7
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.39
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5