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

• ChemBase编号: 559365
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4n5c(nc4)cccc5)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cnc2n1cccc2
• InChI: InChI=1S/C27H33N5O3/c1-35-27(34)24-5-4-14-32(24)26(33)17-20-7-9-22(10-8-20)30-15-11-21(12-16-30)28-18-23-19-29-25-6-2-3-13-31(23)25/h2-3,6-10,13,19,21,24,28H,4-5,11-12,14-18H2,1H3/t24-/m0/s1
• InChIKey: YLRFGJACFKTNOU-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(2-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(2-{4-[4-({imidazo[1,2-a]pyridin-3-ylmethyl}amino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{4-[(imidazo[1,2-a]pyridin-3-ylmethyl)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): -1.6576442
• LogD (pH = 7.4): 0.039010372
• Log P: 1.6756146
• 摩尔折射率: 136.0747 cm^3
• 极化性: 51.840633 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.43
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7