methyl (2S)-1-{3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 388232
• 分子式: C28H41F3N4O3
• 平均质量: 538.6453496
• 单一同位素质量: 538.31307585
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCN(C2)C(C)C)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C28H41F3N4O3/c1-20(2)34-13-11-24(21(19-34)9-10-26(36)35-12-5-8-25(35)27(37)38-3)33-16-14-32(15-17-33)23-7-4-6-22(18-23)28(29,30)31/h4,6-7,18,20-21,24-25H,5,8-17,19H2,1-3H3/t21-,24+,25-/m0/s1
• InChIKey: ZRQKYZVKONJBRH-GPUOULLFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-[3-((3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.156528
• LogD (pH = 7.4): 1.3107604
• Log P: 3.5367067
• 摩尔折射率: 142.1683 cm^3
• 极化性: 53.99873 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.24
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6