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

• ChemBase编号: 488840
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4nocc4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1nocc1
• InChI: InChI=1S/C23H30N4O4/c1-30-23(29)21-3-2-11-27(21)22(28)15-17-4-6-20(7-5-17)26-12-8-18(9-13-26)24-16-19-10-14-31-25-19/h4-7,10,14,18,21,24H,2-3,8-9,11-13,15-16H2,1H3/t21-/m0/s1
• InChIKey: CALLUPMHGUUPGR-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[(4-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)acetyl]-L-prolinate

理论计算性质

Provided by Chembridge

• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0136666
• LogD (pH = 7.4): 0.72945386
• Log P: 1.4153272
• 摩尔折射率: 117.2386 cm^3
• 极化性: 44.88997 Å^3
• 极化表面积: 87.91 Å^2