methyl (2S)-1-{2-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 325103
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(CC(=O)N3[C@H](C(=O)OC)CCC3)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H39N5O3/c1-5-32-20(3)24(19(2)29-32)18-28-22-12-15-30(16-13-22)23-10-8-21(9-11-23)17-26(33)31-14-6-7-25(31)27(34)35-4/h8-11,22,25,28H,5-7,12-18H2,1-4H3/t25-/m0/s1
• InChIKey: NVCMKTCHCOABFG-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0539596
• LogD (pH = 7.4): 0.23472293
• Log P: 2.0849094
• 摩尔折射率: 149.712 cm^3
• 极化性: 52.819122 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7