methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase编号: 861967
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(Cn3nc(cc3C)C)ccc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C28H32N4O3/c1-18-11-19(2)32(30-18)16-20-7-6-10-23(12-20)27(33)29-24-15-26(28(34)35-3)31(17-24)25-13-21-8-4-5-9-22(21)14-25/h4-12,24-26H,13-17H2,1-3H3,(H,29,33)/t24-,26+/m1/s1
• InChIKey: YUHAIXGCXPJTBK-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.997343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4084575
• LogD (pH = 7.4): 3.3953853
• Log P: 3.4462967
• 摩尔折射率: 146.8224 cm^3
• 极化性: 51.69123 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.89
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6