methyl (2S)-1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 747667
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H33N3O3/c1-18-6-11-23(19(2)17-18)25(30)27-20-7-9-21(10-8-20)28-15-12-22(13-16-28)29-14-4-5-24(29)26(31)32-3/h6-11,17,22,24H,4-5,12-16H2,1-3H3,(H,27,30)/t24-/m0/s1
• InChIKey: DJILVIXJMJXAKT-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[4-(2,4-dimethylbenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(1-{4-[(2,4-dimethylbenzoyl)amino]phenyl}-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2141342
• LogD (pH = 7.4): 3.941411
• Log P: 4.4684544
• 摩尔折射率: 129.6936 cm^3
• 极化性: 48.695377 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.99
• LOG S: -5.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5