methyl (2S)-1-[2-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 641412
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3nc4n(c3)cccc4)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C28H35N5O3/c1-36-28(35)25-5-4-16-33(25)27(34)19-21-7-9-24(10-8-21)31-17-12-22(13-18-31)29-14-11-23-20-32-15-3-2-6-26(32)30-23/h2-3,6-10,15,20,22,25,29H,4-5,11-14,16-19H2,1H3/t25-/m0/s1
• InChIKey: JWLCMMGEFRTOMK-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(4-{4-[(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{4-[(2-imidazo[1,2-a]pyridin-2-ylethyl)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): -1.6351774
• LogD (pH = 7.4): -0.39098188
• Log P: 2.074098
• 摩尔折射率: 140.3744 cm^3
• 极化性: 53.60799 Å^3
• 极化表面积: 79.18 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: 3.39
• LOG S: -6.09
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8