methyl (2S)-1-{2-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 356290
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCCc3cnccc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C27H36N4O3/c1-34-27(33)25-7-4-16-31(25)26(32)19-21-8-10-24(11-9-21)30-17-12-23(13-18-30)29-15-3-6-22-5-2-14-28-20-22/h2,5,8-11,14,20,23,25,29H,3-4,6-7,12-13,15-19H2,1H3/t25-/m0/s1
• InChIKey: HYTFJQGHBMMEED-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[3-(pyridin-3-yl)propyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[3-(3-pyridinyl)propyl]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): -1.0054682
• LogD (pH = 7.4): -0.21563767
• Log P: 2.4848673
• 摩尔折射率: 133.5179 cm^3
• 极化性: 51.591812 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.51
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9